MYP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C21 | sing | 1.47Å | 1.50Å | |
| N3 | C25 | sing | 1.47Å | 1.50Å | |
| N3 | C20 | sing | 1.40Å | 1.34Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | N4 | sing | 1.46Å | 1.53Å | |
| C23 | H231 | sing | 1.10Å | 1.11Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | H211 | sing | 1.10Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | H221 | sing | 1.10Å | 1.12Å | |
| C22 | H222 | sing | 1.10Å | 1.12Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.10Å | 1.12Å | |
| C24 | H241 | sing | 1.10Å | 1.11Å | |
| C24 | H242 | sing | 1.10Å | 1.11Å | |
| C20 | O4 | doub | 1.24Å | 1.23Å | |
| C20 | N2 | sing | 1.39Å | 1.33Å | |
| N4 | C29 | sing | 1.47Å | 1.53Å | |
| N4 | C26 | sing | 1.47Å | 1.53Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C29 | H291 | sing | 1.10Å | 1.12Å | |
| C29 | H292 | sing | 1.10Å | 1.12Å | |
| C28 | O5 | sing | 1.43Å | 1.45Å | |
| C28 | H281 | sing | 1.09Å | 1.12Å | |
| C28 | H282 | sing | 1.10Å | 1.12Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H261 | sing | 1.10Å | 1.11Å | |
| C26 | H262 | sing | 1.10Å | 1.11Å | |
| C27 | O5 | sing | 1.43Å | 1.45Å | |
| C27 | H271 | sing | 1.10Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| N2 | C12 | sing | 1.45Å | 1.46Å | |
| N2 | HN2 | sing | 1.01Å | 1.02Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.52Å | 1.52Å | |
| C12 | H112 | sing | 1.10Å | 1.12Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | H131 | sing | 1.10Å | 1.12Å | |
| C13 | H132 | sing | 1.10Å | 1.11Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | O3 | doub | 1.23Å | 1.23Å | |
| C11 | N1 | sing | 1.39Å | 1.33Å | |
| N1 | C7 | sing | 1.44Å | 1.45Å | |
| N1 | HN1 | sing | 1.02Å | 1.02Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | CT | sing | 1.50Å | 1.54Å | |
| C7 | HC7 | sing | 1.10Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | HC81 | sing | 1.10Å | 1.12Å | |
| C8 | HC82 | sing | 1.10Å | 1.12Å | |
| C10 | C9 | sing | 1.52Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C9 | HC91 | sing | 1.10Å | 1.11Å | |
| C9 | HC92 | sing | 1.10Å | 1.11Å | |
| CM | CT | doub | 1.34Å | 1.53Å | |
| CM | S1 | sing | 1.72Å | 1.83Å | |
| CM | HCM | sing | 1.08Å | 1.10Å | |
| CT | HCT | sing | 1.09Å | 1.10Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S1 | sing | 1.77Å | 1.75Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | HC1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | HC5 | sing | 1.09Å | 1.10Å | |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| S1 | O1 | doub | 1.45Å | 1.59Å | |
| S1 | O2 | doub | 1.45Å | 1.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N3 | C25 | 113.0° | 113.8° |
| C21 | N3 | C20 | 121.8° | 119.5° |
| N3 | C21 | C22 | 112.1° | 110.4° |
| N3 | C21 | H211 | 111.2° | 107.6° |
| N3 | C21 | H212 | 111.2° | 111.1° |
| C25 | N3 | C20 | 122.8° | 126.7° |
| N3 | C25 | C24 | 112.5° | 110.3° |
| N3 | C25 | H251 | 111.1° | 113.1° |
| N3 | C25 | H252 | 111.1° | 106.9° |
| N3 | C20 | O4 | 119.5° | 122.7° |
| N3 | C20 | N2 | 119.5° | 115.7° |
| C22 | C23 | C24 | 110.0° | 111.0° |
| C22 | C23 | N4 | 109.8° | 110.9° |
| C22 | C23 | H231 | 108.9° | 108.2° |
| C23 | C22 | C21 | 113.4° | 111.3° |
| C23 | C22 | H221 | 110.8° | 109.7° |
| C23 | C22 | H222 | 110.8° | 110.3° |
| C24 | C23 | N4 | 109.5° | 110.7° |
| C24 | C23 | H231 | 109.2° | 108.2° |
| C23 | C24 | C25 | 113.8° | 111.0° |
| C23 | C24 | H241 | 110.6° | 110.3° |
| C23 | C24 | H242 | 110.6° | 109.9° |
| N4 | C23 | H231 | 109.4° | 107.7° |
| C23 | N4 | C29 | 111.3° | 110.9° |
| C23 | N4 | C26 | 111.5° | 110.8° |
| C22 | C21 | H211 | 111.2° | 110.7° |
| C22 | C21 | H212 | 111.2° | 109.6° |
| C21 | C22 | H221 | 110.8° | 108.9° |
| C21 | C22 | H222 | 110.8° | 109.4° |
| H211 | C21 | H212 | 99.1° | 107.5° |
| H221 | C22 | H222 | 99.6° | 107.1° |
| C24 | C25 | H251 | 111.1° | 110.0° |
| C24 | C25 | H252 | 111.1° | 110.1° |
| C25 | C24 | H241 | 110.6° | 109.5° |
| C25 | C24 | H242 | 110.6° | 109.1° |
| H251 | C25 | H252 | 99.2° | 106.3° |
| H241 | C24 | H242 | 99.6° | 107.1° |
| O4 | C20 | N2 | 119.9° | 121.6° |
| C20 | N2 | C12 | 120.3° | 122.1° |
| C20 | N2 | HN2 | 115.2° | 121.5° |
| C29 | N4 | C26 | 107.6° | 110.0° |
| N4 | C29 | C28 | 111.8° | 109.9° |
| N4 | C29 | H291 | 111.4° | 110.1° |
| N4 | C29 | H292 | 111.3° | 110.1° |
| N4 | C26 | C27 | 112.1° | 109.8° |
| N4 | C26 | H261 | 111.2° | 110.1° |
| N4 | C26 | H262 | 111.2° | 110.2° |
| C28 | C29 | H291 | 111.3° | 109.1° |
| C28 | C29 | H292 | 111.3° | 109.6° |
| C29 | C28 | O5 | 113.7° | 110.4° |
| C29 | C28 | H281 | 110.7° | 109.9° |
| C29 | C28 | H282 | 110.7° | 111.6° |
| H291 | C29 | H292 | 99.0° | 108.0° |
| O5 | C28 | H281 | 110.7° | 107.7° |
| O5 | C28 | H282 | 110.7° | 109.4° |
| C28 | O5 | C27 | 111.2° | 110.9° |
| H281 | C28 | H282 | 99.6° | 107.7° |
| C27 | C26 | H261 | 111.2° | 109.5° |
| C27 | C26 | H262 | 111.2° | 109.1° |
| C26 | C27 | O5 | 114.5° | 110.4° |
| C26 | C27 | H271 | 110.4° | 111.7° |
| C26 | C27 | H272 | 110.3° | 109.9° |
| H261 | C26 | H262 | 99.1° | 108.1° |
| O5 | C27 | H271 | 110.4° | 109.5° |
| O5 | C27 | H272 | 110.4° | 107.7° |
| H271 | C27 | H272 | 99.9° | 107.6° |
| C12 | N2 | HN2 | 124.5° | 116.2° |
| N2 | C12 | C13 | 111.4° | 112.2° |
| N2 | C12 | C11 | 107.3° | 107.2° |
| N2 | C12 | H112 | 109.4° | 106.5° |
| C13 | C12 | C11 | 108.7° | 110.3° |
| C13 | C12 | H112 | 108.1° | 111.3° |
| C12 | C13 | C14 | 114.2° | 112.8° |
| C12 | C13 | H131 | 110.5° | 110.2° |
| C12 | C13 | H132 | 110.5° | 110.4° |
| C11 | C12 | H112 | 112.0° | 109.1° |
| C12 | C11 | O3 | 120.3° | 123.0° |
| C12 | C11 | N1 | 117.0° | 112.0° |
| C14 | C13 | H131 | 110.5° | 109.7° |
| C14 | C13 | H132 | 110.5° | 108.2° |
| C13 | C14 | C15 | 120.8° | 119.4° |
| C13 | C14 | C19 | 120.3° | 119.4° |
| H131 | C13 | H132 | 99.8° | 105.2° |
| C15 | C14 | C19 | 118.9° | 121.3° |
| C14 | C15 | C16 | 120.6° | 119.4° |
| C14 | C15 | H15 | 119.5° | 121.1° |
| C14 | C19 | C18 | 120.9° | 119.3° |
| C14 | C19 | H19 | 119.5° | 121.2° |
| C16 | C15 | H15 | 119.9° | 119.5° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | H16 | 120.4° | 120.0° |
| C18 | C19 | H19 | 119.6° | 119.5° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | H17 | 120.2° | 120.0° |
| O3 | C11 | N1 | 122.7° | 125.0° |
| C11 | N1 | C7 | 120.2° | 123.3° |
| C11 | N1 | HN1 | 115.4° | 118.3° |
| C7 | N1 | HN1 | 124.4° | 118.4° |
| N1 | C7 | C8 | 110.0° | 110.3° |
| N1 | C7 | CT | 111.2° | 107.4° |
| N1 | C7 | HC7 | 108.7° | 106.0° |
| C8 | C7 | CT | 111.6° | 112.8° |
| C8 | C7 | HC7 | 108.3° | 109.2° |
| C7 | C8 | C9 | 112.7° | 113.0° |
| C7 | C8 | HC81 | 111.1° | 108.9° |
| C7 | C8 | HC82 | 111.0° | 110.1° |
| CT | C7 | HC7 | 107.0° | 110.9° |
| C7 | CT | CM | 111.0° | 123.2° |
| C7 | CT | HCT | 124.8° | 116.8° |
| C9 | C8 | HC81 | 111.0° | 108.9° |
| C9 | C8 | HC82 | 111.1° | 109.6° |
| C8 | C9 | C10 | 114.5° | 111.4° |
| C8 | C9 | HC91 | 110.4° | 110.4° |
| C8 | C9 | HC92 | 110.4° | 109.8° |
| HC81 | C8 | HC82 | 99.3° | 106.1° |
| C9 | C10 | H101 | 110.4° | 111.0° |
| C9 | C10 | H102 | 114.5° | 111.0° |
| C9 | C10 | H103 | 110.4° | 110.2° |
| C10 | C9 | HC91 | 110.4° | 108.8° |
| C10 | C9 | HC92 | 110.4° | 109.1° |
| H101 | C10 | H102 | 110.3° | 108.3° |
| H101 | C10 | H103 | 99.9° | 108.1° |
| H102 | C10 | H103 | 110.4° | 108.1° |
| HC91 | C9 | HC92 | 99.9° | 107.3° |
| CT | CM | S1 | 106.3° | 117.5° |
| CT | CM | HCM | 120.1° | 122.8° |
| CM | CT | HCT | 124.2° | 120.0° |
| S1 | CM | HCM | 133.6° | 119.7° |
| CM | S1 | C4 | 103.0° | 102.1° |
| CM | S1 | O1 | 118.3° | 109.4° |
| CM | S1 | O2 | 118.1° | 110.0° |
| C3 | C4 | C5 | 118.9° | 121.8° |
| C3 | C4 | S1 | 120.9° | 119.1° |
| C4 | C3 | C2 | 120.2° | 119.1° |
| C4 | C3 | HC3 | 120.4° | 121.5° |
| C5 | C4 | S1 | 120.1° | 119.1° |
| C4 | C5 | C6 | 120.7° | 119.1° |
| C4 | C5 | HC5 | 120.3° | 121.5° |
| C4 | S1 | O1 | 106.7° | 107.4° |
| C4 | S1 | O2 | 104.6° | 106.7° |
| C2 | C1 | C6 | 120.3° | 120.0° |
| C2 | C1 | HC1 | 120.0° | 119.9° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | HC2 | 120.1° | 120.0° |
| C6 | C1 | HC1 | 119.8° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | HC6 | 120.2° | 120.0° |
| C3 | C2 | HC2 | 119.9° | 120.0° |
| C2 | C3 | HC3 | 119.4° | 119.4° |
| C6 | C5 | HC5 | 119.1° | 119.4° |
| C5 | C6 | HC6 | 119.9° | 120.0° |
| O1 | S1 | O2 | 104.8° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N3 | C25 | C20 | 162.7° | 179.5° |
| N3 | C21 | C22 | C23 | 53.4° | 54.1° |
| N3 | C21 | C22 | H211 | 125.3° | 119.0° |
| N3 | C21 | C22 | H212 | 125.3° | 122.6° |
| N3 | C21 | H211 | H212 | 117.1° | 119.7° |
| N3 | C21 | C22 | H221 | 71.9° | 67.0° |
| N3 | C21 | C22 | H222 | 178.7° | 176.3° |
| C21 | N3 | C25 | C24 | 51.7° | 58.5° |
| C21 | N3 | C25 | H251 | 176.9° | 177.8° |
| C21 | N3 | C25 | H252 | 73.6° | 61.1° |
| C21 | N3 | C20 | O4 | 1.0° | 0.0° |
| C21 | N3 | C20 | N2 | 166.9° | 179.8° |
| N3 | C25 | C24 | C23 | 51.3° | 54.9° |
| C25 | N3 | C21 | C22 | 52.7° | 58.0° |
| C25 | N3 | C21 | H211 | 72.5° | 62.8° |
| C25 | N3 | C21 | H212 | 178.0° | 179.8° |
| N3 | C25 | C24 | H251 | 125.3° | 125.4° |
| N3 | C25 | C24 | H252 | 125.3° | 117.7° |
| N3 | C25 | H251 | H252 | 117.0° | 117.0° |
| N3 | C25 | C24 | H241 | 176.6° | 176.9° |
| N3 | C25 | C24 | H242 | 74.0° | 66.3° |
| C25 | N3 | C20 | O4 | 162.1° | 179.5° |
| C25 | N3 | C20 | N2 | 5.8° | 0.8° |
| C20 | N3 | C21 | C22 | 110.2° | 122.4° |
| C20 | N3 | C21 | H211 | 124.6° | 116.7° |
| C20 | N3 | C21 | H212 | 15.1° | 0.7° |
| C20 | N3 | C25 | C24 | 111.0° | 122.0° |
| C20 | N3 | C25 | H251 | 14.3° | 1.7° |
| C20 | N3 | C25 | H252 | 123.7° | 118.4° |
| N3 | C20 | O4 | N2 | 167.9° | 179.7° |
| N3 | C20 | N2 | C12 | 178.9° | 179.7° |
| N3 | C20 | N2 | HN2 | 1.1° | 5.4° |
| C22 | C23 | C24 | N4 | 120.8° | 123.6° |
| C22 | C23 | C24 | H231 | 119.5° | 118.5° |
| C22 | C23 | N4 | H231 | 119.5° | 118.2° |
| C23 | C22 | C21 | H221 | 125.3° | 121.1° |
| C23 | C22 | C21 | H222 | 125.3° | 122.2° |
| C23 | C22 | C21 | H211 | 71.9° | 64.9° |
| C23 | C22 | C21 | H212 | 178.7° | 176.8° |
| C23 | C22 | H221 | H222 | 116.7° | 119.7° |
| C22 | C23 | C24 | C25 | 50.5° | 53.0° |
| C22 | C23 | C24 | H241 | 175.7° | 174.5° |
| C22 | C23 | C24 | H242 | 74.8° | 67.7° |
| C22 | C23 | N4 | C29 | 170.4° | 180.0° |
| C22 | C23 | N4 | C26 | 50.3° | 57.5° |
| C24 | C23 | N4 | H231 | 119.7° | 118.1° |
| C24 | C23 | C22 | C21 | 51.5° | 52.6° |
| C24 | C23 | C22 | H221 | 73.7° | 68.0° |
| C24 | C23 | C22 | H222 | 176.8° | 174.3° |
| C23 | C24 | C25 | H241 | 125.3° | 122.0° |
| C23 | C24 | C25 | H242 | 125.3° | 121.2° |
| C23 | C24 | C25 | H251 | 176.6° | 179.7° |
| C23 | C24 | C25 | H252 | 74.0° | 62.8° |
| C23 | C24 | H241 | H242 | 116.5° | 119.5° |
| C24 | C23 | N4 | C29 | 68.7° | 56.3° |
| C24 | C23 | N4 | C26 | 171.1° | 178.8° |
| N4 | C23 | C22 | C21 | 172.1° | 176.1° |
| N4 | C23 | C22 | H221 | 46.9° | 55.5° |
| N4 | C23 | C22 | H222 | 62.6° | 62.2° |
| N4 | C23 | C24 | C25 | 171.2° | 176.7° |
| N4 | C23 | C24 | H241 | 63.5° | 61.9° |
| N4 | C23 | C24 | H242 | 46.0° | 55.9° |
| C23 | N4 | C29 | C26 | 122.4° | 122.9° |
| C23 | N4 | C29 | C28 | 176.2° | 179.5° |
| C23 | N4 | C29 | H291 | 58.5° | 60.3° |
| C23 | N4 | C29 | H292 | 51.0° | 58.7° |
| C23 | N4 | C26 | C27 | 175.0° | 179.6° |
| C23 | N4 | C26 | H261 | 49.7° | 58.9° |
| C23 | N4 | C26 | H262 | 59.7° | 60.2° |
| H231 | C23 | C22 | C21 | 68.1° | 65.9° |
| H231 | C23 | C22 | H221 | 166.6° | 173.5° |
| H231 | C23 | C22 | H222 | 57.1° | 55.8° |
| H231 | C23 | C24 | C25 | 69.0° | 65.5° |
| H231 | C23 | C24 | H241 | 56.2° | 56.0° |
| H231 | C23 | C24 | H242 | 165.7° | 173.8° |
| H231 | C23 | N4 | C29 | 51.0° | 61.8° |
| H231 | C23 | N4 | C26 | 69.2° | 60.7° |
| C22 | C21 | H211 | H212 | 117.1° | 119.6° |
| C21 | C22 | H221 | H222 | 116.6° | 118.2° |
| H211 | C21 | C22 | H221 | 162.9° | 174.0° |
| H211 | C21 | C22 | H222 | 53.4° | 57.3° |
| H212 | C21 | C22 | H221 | 53.4° | 55.7° |
| H212 | C21 | C22 | H222 | 56.1° | 61.0° |
| C24 | C25 | H251 | H252 | 117.0° | 119.2° |
| C25 | C24 | H241 | H242 | 116.5° | 118.1° |
| H251 | C25 | C24 | H241 | 58.2° | 57.7° |
| H251 | C25 | C24 | H242 | 51.3° | 59.1° |
| H252 | C25 | C24 | H241 | 51.3° | 59.1° |
| H252 | C25 | C24 | H242 | 160.7° | 176.0° |
| O4 | C20 | N2 | C12 | 13.2° | 0.0° |
| O4 | C20 | N2 | HN2 | 166.8° | 174.3° |
| C20 | N2 | C12 | HN2 | 180.0° | 174.6° |
| C20 | N2 | C12 | C13 | 180.0° | 92.0° |
| C20 | N2 | C12 | C11 | 61.1° | 146.7° |
| C20 | N2 | C12 | H112 | 60.6° | 30.0° |
| N4 | C29 | C28 | H291 | 125.3° | 120.8° |
| N4 | C29 | C28 | H292 | 125.3° | 121.1° |
| N4 | C29 | H291 | H292 | 117.2° | 120.3° |
| N4 | C29 | C28 | O5 | 56.0° | 57.9° |
| N4 | C29 | C28 | H281 | 69.2° | 176.6° |
| N4 | C29 | C28 | H282 | 178.7° | 64.0° |
| C29 | N4 | C26 | C27 | 52.7° | 56.6° |
| C29 | N4 | C26 | H261 | 72.6° | 64.0° |
| C29 | N4 | C26 | H262 | 178.0° | 176.8° |
| C26 | N4 | C29 | C28 | 53.8° | 56.6° |
| C26 | N4 | C29 | H291 | 179.1° | 176.8° |
| C26 | N4 | C29 | H292 | 71.5° | 64.2° |
| N4 | C26 | C27 | H261 | 125.3° | 121.0° |
| N4 | C26 | C27 | H262 | 125.3° | 120.9° |
| N4 | C26 | H261 | H262 | 117.1° | 120.4° |
| N4 | C26 | C27 | O5 | 54.0° | 58.0° |
| N4 | C26 | C27 | H271 | 179.3° | 64.1° |
| N4 | C26 | C27 | H272 | 71.2° | 176.6° |
| C28 | C29 | H291 | H292 | 117.2° | 119.0° |
| C29 | C28 | O5 | H281 | 125.2° | 120.0° |
| C29 | C28 | O5 | H282 | 125.3° | 123.2° |
| C29 | C28 | H281 | H282 | 116.5° | 121.8° |
| C29 | C28 | O5 | C27 | 53.2° | 59.7° |
| H291 | C29 | C28 | O5 | 178.7° | 178.7° |
| H291 | C29 | C28 | H281 | 56.0° | 62.6° |
| H291 | C29 | C28 | H282 | 53.4° | 56.8° |
| H292 | C29 | C28 | O5 | 69.3° | 63.2° |
| H292 | C29 | C28 | H281 | 165.5° | 55.4° |
| H292 | C29 | C28 | H282 | 56.0° | 174.8° |
| O5 | C28 | H281 | H282 | 116.5° | 117.9° |
| C28 | O5 | C27 | C26 | 52.4° | 59.8° |
| C28 | O5 | C27 | H271 | 177.7° | 63.5° |
| C28 | O5 | C27 | H272 | 72.9° | 179.7° |
| H281 | C28 | O5 | C27 | 72.0° | 179.7° |
| H282 | C28 | O5 | C27 | 178.5° | 63.5° |
| C27 | C26 | H261 | H262 | 117.1° | 118.8° |
| C26 | C27 | O5 | H271 | 125.3° | 123.3° |
| C26 | C27 | O5 | H272 | 125.3° | 119.9° |
| C26 | C27 | H271 | H272 | 116.2° | 120.7° |
| H261 | C26 | C27 | O5 | 71.2° | 63.0° |
| H261 | C26 | C27 | H271 | 54.1° | 175.0° |
| H261 | C26 | C27 | H272 | 163.5° | 55.7° |
| H262 | C26 | C27 | O5 | 179.3° | 178.9° |
| H262 | C26 | C27 | H271 | 55.4° | 56.8° |
| H262 | C26 | C27 | H272 | 54.0° | 62.5° |
| O5 | C27 | H271 | H272 | 116.2° | 116.8° |
| N2 | C12 | C13 | C11 | 118.1° | 119.4° |
| N2 | C12 | C13 | H112 | 120.2° | 119.3° |
| N2 | C12 | C11 | H112 | 120.1° | 115.0° |
| N2 | C12 | C13 | C14 | 58.0° | 159.3° |
| N2 | C12 | C13 | H131 | 176.8° | 77.8° |
| N2 | C12 | C13 | H132 | 67.3° | 38.1° |
| N2 | C12 | C11 | O3 | 46.2° | 34.9° |
| N2 | C12 | C11 | N1 | 132.5° | 142.8° |
| HN2 | N2 | C12 | C13 | 0.0° | 82.6° |
| HN2 | N2 | C12 | C11 | 118.9° | 38.7° |
| HN2 | N2 | C12 | H112 | 119.4° | 155.3° |
| C13 | C12 | C11 | H112 | 119.3° | 122.6° |
| C12 | C13 | C14 | H131 | 125.3° | 123.3° |
| C12 | C13 | C14 | H132 | 125.3° | 122.5° |
| C12 | C13 | H131 | H132 | 116.3° | 119.1° |
| C12 | C13 | C14 | C15 | 38.6° | 90.0° |
| C12 | C13 | C14 | C19 | 143.2° | 90.0° |
| C13 | C12 | C11 | O3 | 74.4° | 87.5° |
| C13 | C12 | C11 | N1 | 106.9° | 94.8° |
| C11 | C12 | C13 | C14 | 176.0° | 81.3° |
| C11 | C12 | C13 | H131 | 58.7° | 41.7° |
| C11 | C12 | C13 | H132 | 50.8° | 157.5° |
| C12 | C11 | O3 | N1 | 178.6° | 177.4° |
| C12 | C11 | N1 | C7 | 179.0° | 177.7° |
| C12 | C11 | N1 | HN1 | 1.1° | 2.3° |
| H112 | C12 | C13 | C14 | 62.2° | 40.0° |
| H112 | C12 | C13 | H131 | 63.1° | 163.0° |
| H112 | C12 | C13 | H132 | 172.5° | 81.2° |
| H112 | C12 | C11 | O3 | 166.3° | 149.9° |
| H112 | C12 | C11 | N1 | 12.4° | 27.8° |
| C14 | C13 | H131 | H132 | 116.3° | 116.2° |
| C13 | C14 | C15 | C19 | 178.2° | 180.0° |
| C13 | C14 | C15 | C16 | 178.1° | 180.0° |
| C13 | C14 | C15 | H15 | 2.0° | 0.0° |
| C13 | C14 | C19 | C18 | 178.1° | 180.0° |
| C13 | C14 | C19 | H19 | 1.9° | 0.0° |
| H131 | C13 | C14 | C15 | 86.6° | 33.3° |
| H131 | C13 | C14 | C19 | 91.5° | 146.8° |
| H132 | C13 | C14 | C15 | 163.9° | 147.5° |
| H132 | C13 | C14 | C19 | 17.9° | 32.5° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.1° | 0.0° |
| C19 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | C19 | C18 | H18 | 180.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| H19 | C19 | C18 | C17 | 179.9° | 180.0° |
| H19 | C19 | C18 | H18 | 0.0° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| H16 | C16 | C17 | C18 | 180.0° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| H18 | C18 | C17 | H17 | 0.0° | 0.0° |
| O3 | C11 | N1 | C7 | 2.4° | 0.0° |
| O3 | C11 | N1 | HN1 | 177.6° | 180.0° |
| C11 | N1 | C7 | HN1 | 180.0° | 180.0° |
| C11 | N1 | C7 | C8 | 129.8° | 88.1° |
| C11 | N1 | C7 | CT | 106.2° | 148.6° |
| C11 | N1 | C7 | HC7 | 11.4° | 30.0° |
| N1 | C7 | C8 | CT | 123.8° | 120.1° |
| N1 | C7 | C8 | HC7 | 118.7° | 116.1° |
| N1 | C7 | CT | HC7 | 118.6° | 115.4° |
| N1 | C7 | C8 | C9 | 65.4° | 178.7° |
| N1 | C7 | C8 | HC81 | 169.4° | 60.1° |
| N1 | C7 | C8 | HC82 | 59.9° | 55.8° |
| N1 | C7 | CT | CM | 68.1° | 115.4° |
| N1 | C7 | CT | HCT | 111.9° | 64.2° |
| HN1 | N1 | C7 | C8 | 50.2° | 92.0° |
| HN1 | N1 | C7 | CT | 73.9° | 31.4° |
| HN1 | N1 | C7 | HC7 | 168.6° | 150.0° |
| C8 | C7 | CT | HC7 | 118.3° | 122.8° |
| C7 | C8 | C9 | HC81 | 125.3° | 121.2° |
| C7 | C8 | C9 | HC82 | 125.2° | 123.2° |
| C7 | C8 | HC81 | HC82 | 116.9° | 118.5° |
| C7 | C8 | C9 | C10 | 176.5° | 178.9° |
| C7 | C8 | C9 | HC91 | 58.2° | 58.0° |
| C7 | C8 | C9 | HC92 | 51.2° | 60.2° |
| C8 | C7 | CT | CM | 55.1° | 122.9° |
| C8 | C7 | CT | HCT | 124.9° | 57.6° |
| CT | C7 | C8 | C9 | 170.8° | 61.1° |
| CT | C7 | C8 | HC81 | 45.5° | 60.0° |
| CT | C7 | C8 | HC82 | 63.9° | 175.9° |
| C7 | CT | CM | HCT | 180.0° | 179.5° |
| C7 | CT | CM | S1 | 114.7° | 179.7° |
| C7 | CT | CM | HCM | 65.4° | 0.3° |
| HC7 | C7 | C8 | C9 | 53.3° | 62.6° |
| HC7 | C7 | C8 | HC81 | 72.0° | 176.2° |
| HC7 | C7 | C8 | HC82 | 178.6° | 60.3° |
| HC7 | C7 | CT | CM | 173.4° | 0.0° |
| HC7 | C7 | CT | HCT | 6.7° | 179.6° |
| C9 | C8 | HC81 | HC82 | 116.9° | 117.9° |
| C8 | C9 | C10 | HC91 | 125.2° | 121.8° |
| C8 | C9 | C10 | HC92 | 125.3° | 121.4° |
| C8 | C9 | C10 | H101 | 54.8° | 60.3° |
| C8 | C9 | C10 | H102 | 180.0° | 60.2° |
| C8 | C9 | C10 | H103 | 54.7° | 180.0° |
| C8 | C9 | HC91 | HC92 | 116.2° | 119.6° |
| HC81 | C8 | C9 | C10 | 51.2° | 60.0° |
| HC81 | C8 | C9 | HC91 | 176.5° | 179.1° |
| HC81 | C8 | C9 | HC92 | 74.0° | 61.0° |
| HC82 | C8 | C9 | C10 | 58.2° | 55.6° |
| HC82 | C8 | C9 | HC91 | 67.0° | 65.3° |
| HC82 | C8 | C9 | HC92 | 176.5° | 176.6° |
| C9 | C10 | H101 | H102 | 127.6° | 122.1° |
| C9 | C10 | H101 | H103 | 116.2° | 121.0° |
| C9 | C10 | H102 | H103 | 125.3° | 121.0° |
| C10 | C9 | HC91 | HC92 | 116.2° | 117.9° |
| H101 | C10 | H102 | H103 | 109.4° | 116.9° |
| H101 | C10 | C9 | HC91 | 180.0° | 177.8° |
| H101 | C10 | C9 | HC92 | 70.5° | 61.0° |
| H102 | C10 | C9 | HC91 | 54.8° | 61.6° |
| H102 | C10 | C9 | HC92 | 54.7° | 178.4° |
| H103 | C10 | C9 | HC91 | 70.5° | 58.1° |
| H103 | C10 | C9 | HC92 | 180.0° | 58.7° |
| CT | CM | S1 | HCM | 180.0° | 180.0° |
| CT | CM | S1 | C4 | 152.6° | 180.0° |
| CT | CM | S1 | O1 | 90.1° | 66.4° |
| CT | CM | S1 | O2 | 38.0° | 67.0° |
| S1 | CM | CT | HCT | 65.4° | 0.1° |
| CM | S1 | C4 | C3 | 55.5° | 90.0° |
| CM | S1 | C4 | C5 | 121.5° | 90.0° |
| CM | S1 | C4 | O1 | 125.2° | 115.0° |
| CM | S1 | C4 | O2 | 124.0° | 115.5° |
| CM | S1 | O1 | O2 | 134.1° | 128.2° |
| HCM | CM | CT | HCT | 114.6° | 179.8° |
| HCM | CM | S1 | C4 | 27.4° | 0.1° |
| HCM | CM | S1 | O1 | 89.9° | 113.5° |
| HCM | CM | S1 | O2 | 142.0° | 113.1° |
| C3 | C4 | C5 | S1 | 177.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | HC3 | 180.0° | 179.9° |
| C4 | C3 | C2 | HC2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | HC5 | 179.9° | 179.9° |
| C3 | C4 | S1 | O1 | 69.8° | 155.0° |
| C3 | C4 | S1 | O2 | 179.5° | 25.5° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | HC3 | 179.9° | 179.9° |
| C4 | C5 | C6 | HC5 | 180.0° | 180.0° |
| C4 | C5 | C6 | HC6 | 179.9° | 179.9° |
| C5 | C4 | S1 | O1 | 113.3° | 25.1° |
| C5 | C4 | S1 | O2 | 2.5° | 154.6° |
| S1 | C4 | C3 | C2 | 176.9° | 180.0° |
| S1 | C4 | C3 | HC3 | 3.1° | 0.1° |
| S1 | C4 | C5 | C6 | 176.9° | 180.0° |
| S1 | C4 | C5 | HC5 | 3.1° | 0.0° |
| C4 | S1 | O1 | O2 | 110.6° | 121.7° |
| C2 | C1 | C6 | HC1 | 180.0° | 179.9° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | HC3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | HC6 | 179.7° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | HC2 | 179.8° | 180.0° |
| C1 | C6 | C5 | HC6 | 180.0° | 180.0° |
| C1 | C6 | C5 | HC5 | 179.9° | 179.9° |
| HC1 | C1 | C2 | C3 | 179.7° | 179.9° |
| HC1 | C1 | C2 | HC2 | 0.2° | 0.1° |
| HC1 | C1 | C6 | C5 | 179.7° | 180.0° |
| HC1 | C1 | C6 | HC6 | 0.3° | 0.0° |
| HC2 | C2 | C3 | HC3 | 0.1° | 0.1° |
| HC5 | C5 | C6 | HC6 | 0.1° | 0.1° |
