X2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C07 | doub | 1.21Å | 1.19Å | |
| C07 | N08 | sing | 1.34Å | 1.49Å | |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| N08 | C09 | sing | 1.34Å | 1.50Å | |
| C06 | C05 | sing | 1.53Å | 1.45Å | |
| C09 | O10 | doub | 1.21Å | 1.18Å | |
| C09 | C04 | sing | 1.51Å | 1.55Å | |
| C05 | C04 | sing | 1.53Å | 1.48Å | |
| O01 | C02 | doub | 1.22Å | 1.20Å | |
| C04 | N03 | sing | 1.47Å | 1.50Å | |
| C30 | N31 | sing | 1.47Å | 1.48Å | |
| C30 | C29 | sing | 1.53Å | 1.56Å | |
| C02 | N03 | sing | 1.35Å | 1.48Å | |
| C02 | C44 | sing | 1.47Å | 1.56Å | |
| N03 | C12 | sing | 1.35Å | 1.45Å | |
| N31 | C32 | sing | 1.35Å | 1.47Å | |
| C29 | C28 | sing | 1.53Å | 1.56Å | |
| C28 | O27 | sing | 1.43Å | 1.43Å | |
| O43 | C32 | doub | 1.22Å | 1.18Å | |
| N18 | C19 | sing | 1.46Å | 1.47Å | |
| N18 | C17 | sing | 1.39Å | 1.47Å | |
| C32 | C33 | sing | 1.48Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C26 | O27 | sing | 1.43Å | 1.42Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| C44 | C17 | doub | 1.39Å | 1.43Å | Aromatic |
| C44 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | O45 | doub | 1.21Å | 1.19Å | |
| C12 | C13 | sing | 1.48Å | 1.56Å | |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C33 | C42 | doub | 1.40Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | O22 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C42 | C41 | sing | 1.38Å | 1.38Å | Aromatic |
| O22 | C23 | sing | 1.43Å | 1.42Å | |
| C34 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C41 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | S37 | sing | 1.76Å | 1.83Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| N38 | S37 | sing | 1.66Å | 1.69Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| O39 | S37 | doub | 1.42Å | 1.45Å | |
| S37 | O40 | doub | 1.42Å | 1.47Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.08Å | 1.08Å | |
| C35 | H351 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.08Å | 1.08Å | |
| C42 | H421 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N31 | H311 | sing | 0.97Å | 1.00Å | |
| N38 | H1 | sing | 0.97Å | 1.00Å | |
| N38 | H381 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C07 | N08 | 124.5° | 119.4° |
| O11 | C07 | C06 | 120.4° | 119.4° |
| N08 | C07 | C06 | 115.0° | 121.2° |
| C07 | N08 | C09 | 122.9° | 122.6° |
| C07 | N08 | H081 | 118.5° | 118.7° |
| C07 | C06 | C05 | 124.2° | 109.1° |
| C07 | C06 | H062 | 105.7° | 109.5° |
| C07 | C06 | H061 | 105.6° | 109.6° |
| N08 | C09 | O10 | 121.1° | 119.4° |
| N08 | C09 | C04 | 118.3° | 121.2° |
| C09 | N08 | H081 | 118.6° | 118.7° |
| C06 | C05 | C04 | 119.7° | 108.6° |
| C06 | C05 | H052 | 106.9° | 109.6° |
| C06 | C05 | H051 | 106.9° | 109.8° |
| C05 | C06 | H062 | 105.7° | 109.5° |
| C05 | C06 | H061 | 105.7° | 109.5° |
| O10 | C09 | C04 | 120.6° | 119.4° |
| C09 | C04 | C05 | 117.9° | 109.2° |
| C09 | C04 | N03 | 123.1° | 109.5° |
| C09 | C04 | H041 | 105.0° | 109.5° |
| C05 | C04 | N03 | 98.2° | 109.5° |
| C05 | C04 | H041 | 105.7° | 109.5° |
| C04 | C05 | H052 | 106.9° | 109.7° |
| C04 | C05 | H051 | 106.9° | 109.6° |
| O01 | C02 | N03 | 125.5° | 125.6° |
| O01 | C02 | C44 | 124.5° | 125.7° |
| C04 | N03 | C02 | 131.6° | 124.4° |
| C04 | N03 | C12 | 123.0° | 124.5° |
| N03 | C04 | H041 | 105.4° | 109.5° |
| N31 | C30 | C29 | 109.1° | 109.5° |
| C30 | N31 | C32 | 121.0° | 119.9° |
| N31 | C30 | H301 | 109.5° | 109.5° |
| N31 | C30 | H302 | 109.6° | 109.5° |
| C30 | N31 | H311 | 119.5° | 120.0° |
| C30 | C29 | C28 | 119.4° | 109.5° |
| C30 | C29 | H292 | 106.9° | 109.5° |
| C30 | C29 | H291 | 106.9° | 109.5° |
| C29 | C30 | H301 | 109.6° | 109.4° |
| C29 | C30 | H302 | 109.6° | 109.4° |
| N03 | C02 | C44 | 110.0° | 108.7° |
| C02 | N03 | C12 | 105.4° | 111.1° |
| C02 | C44 | C17 | 134.0° | 134.4° |
| C02 | C44 | C13 | 106.3° | 105.9° |
| N03 | C12 | O45 | 124.6° | 125.7° |
| N03 | C12 | C13 | 109.5° | 108.5° |
| N31 | C32 | O43 | 119.6° | 120.0° |
| N31 | C32 | C33 | 123.3° | 120.0° |
| C32 | N31 | H311 | 119.5° | 120.0° |
| C29 | C28 | O27 | 112.7° | 109.4° |
| C29 | C28 | H282 | 108.7° | 109.4° |
| C29 | C28 | H281 | 108.7° | 109.5° |
| C28 | C29 | H292 | 107.0° | 109.5° |
| C28 | C29 | H291 | 106.9° | 109.5° |
| C28 | O27 | C26 | 114.8° | 114.0° |
| O27 | C28 | H282 | 108.7° | 109.5° |
| O27 | C28 | H281 | 108.7° | 109.5° |
| O43 | C32 | C33 | 117.1° | 120.0° |
| C19 | N18 | C17 | 121.8° | 120.0° |
| N18 | C19 | C20 | 115.2° | 109.5° |
| N18 | C19 | H192 | 108.0° | 109.5° |
| N18 | C19 | H191 | 108.0° | 109.4° |
| C19 | N18 | H181 | 106.3° | 120.0° |
| N18 | C17 | C44 | 122.8° | 120.3° |
| N18 | C17 | C16 | 118.0° | 120.2° |
| C17 | N18 | H181 | 106.3° | 119.9° |
| C32 | C33 | C42 | 121.5° | 120.1° |
| C32 | C33 | C34 | 119.6° | 120.1° |
| C19 | C20 | C21 | 113.7° | 109.4° |
| C20 | C19 | H192 | 108.0° | 109.5° |
| C20 | C19 | H191 | 108.0° | 109.5° |
| C19 | C20 | H201 | 108.4° | 109.5° |
| C19 | C20 | H202 | 108.4° | 109.5° |
| O27 | C26 | C25 | 114.5° | 109.5° |
| O27 | C26 | H262 | 108.2° | 109.5° |
| O27 | C26 | H261 | 108.2° | 109.5° |
| C26 | C25 | C24 | 113.1° | 109.5° |
| C26 | C25 | H252 | 108.5° | 109.5° |
| C26 | C25 | H251 | 108.6° | 109.5° |
| C25 | C26 | H262 | 108.2° | 109.4° |
| C25 | C26 | H261 | 108.2° | 109.5° |
| C17 | C44 | C13 | 119.7° | 119.7° |
| C44 | C17 | C16 | 119.2° | 119.5° |
| C44 | C13 | C12 | 108.8° | 105.8° |
| C44 | C13 | C14 | 120.0° | 119.9° |
| O45 | C12 | C13 | 125.8° | 125.8° |
| C12 | C13 | C14 | 131.2° | 134.3° |
| C20 | C21 | O22 | 111.4° | 109.4° |
| C21 | C20 | H201 | 108.4° | 109.4° |
| C21 | C20 | H202 | 108.4° | 109.5° |
| C20 | C21 | H212 | 109.0° | 109.5° |
| C20 | C21 | H211 | 109.0° | 109.4° |
| C42 | C33 | C34 | 118.8° | 119.7° |
| C33 | C42 | C41 | 120.3° | 119.9° |
| C33 | C42 | H421 | 119.9° | 120.1° |
| C33 | C34 | C35 | 121.0° | 119.9° |
| C33 | C34 | H341 | 119.5° | 120.0° |
| C21 | O22 | C23 | 119.3° | 114.0° |
| O22 | C21 | H212 | 109.0° | 109.5° |
| O22 | C21 | H211 | 109.0° | 109.4° |
| C17 | C16 | C15 | 120.8° | 120.3° |
| C17 | C16 | H161 | 119.6° | 119.8° |
| C25 | C24 | C23 | 116.1° | 109.4° |
| C25 | C24 | H241 | 107.8° | 109.5° |
| C25 | C24 | H242 | 107.8° | 109.5° |
| C24 | C25 | H252 | 108.5° | 109.4° |
| C24 | C25 | H251 | 108.5° | 109.5° |
| C24 | C23 | O22 | 113.3° | 109.4° |
| C24 | C23 | H232 | 108.5° | 109.5° |
| C24 | C23 | H231 | 108.5° | 109.4° |
| C23 | C24 | H241 | 107.8° | 109.4° |
| C23 | C24 | H242 | 107.8° | 109.5° |
| C42 | C41 | C36 | 120.3° | 120.1° |
| C42 | C41 | H411 | 119.9° | 120.0° |
| C41 | C42 | H421 | 119.8° | 120.0° |
| O22 | C23 | H232 | 108.5° | 109.5° |
| O22 | C23 | H231 | 108.5° | 109.4° |
| C34 | C35 | C36 | 119.7° | 120.1° |
| C35 | C34 | H341 | 119.5° | 120.1° |
| C34 | C35 | H351 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.4° | 119.9° |
| C13 | C14 | H141 | 119.8° | 120.0° |
| C41 | C36 | C35 | 119.8° | 120.3° |
| C41 | C36 | S37 | 121.4° | 119.9° |
| C36 | C41 | H411 | 119.8° | 119.9° |
| C35 | C36 | S37 | 118.7° | 119.8° |
| C36 | C35 | H351 | 120.2° | 119.9° |
| C36 | S37 | N38 | 110.5° | 107.2° |
| C36 | S37 | O39 | 108.6° | 106.4° |
| C36 | S37 | O40 | 106.6° | 106.4° |
| C16 | C15 | C14 | 119.9° | 120.6° |
| C16 | C15 | H151 | 120.0° | 119.6° |
| C15 | C16 | H161 | 119.6° | 119.9° |
| N38 | S37 | O39 | 111.8° | 106.4° |
| N38 | S37 | O40 | 110.0° | 106.4° |
| S37 | N38 | H1 | 109.5° | 119.9° |
| S37 | N38 | H381 | 109.4° | 120.0° |
| C15 | C14 | H141 | 119.8° | 120.0° |
| C14 | C15 | H151 | 120.0° | 119.7° |
| O39 | S37 | O40 | 109.2° | 123.1° |
| H052 | C05 | H051 | 109.5° | 109.6° |
| H062 | C06 | H061 | 109.5° | 109.5° |
| H192 | C19 | H191 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H292 | C29 | H291 | 109.4° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H1 | N38 | H381 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C07 | N08 | C06 | 177.8° | 179.9° |
| O11 | C07 | N08 | C09 | 177.1° | 179.4° |
| O11 | C07 | C06 | C05 | 172.6° | 150.8° |
| O11 | C07 | C06 | H062 | 65.3° | 31.0° |
| O11 | C07 | C06 | H061 | 50.6° | 89.2° |
| O11 | C07 | N08 | H081 | 2.9° | 0.6° |
| C07 | N08 | C09 | H081 | 180.0° | 179.9° |
| N08 | C07 | C06 | C05 | 9.5° | 29.1° |
| C07 | N08 | C09 | O10 | 171.5° | 179.5° |
| C07 | N08 | C09 | C04 | 6.4° | 0.4° |
| N08 | C07 | C06 | H062 | 112.5° | 149.0° |
| N08 | C07 | C06 | H061 | 131.5° | 90.9° |
| C06 | C07 | N08 | C09 | 5.1° | 0.5° |
| C07 | C06 | C05 | H062 | 122.0° | 119.9° |
| C07 | C06 | C05 | H061 | 122.0° | 120.0° |
| C07 | C06 | C05 | C04 | 15.2° | 55.7° |
| C07 | C06 | C05 | H052 | 136.7° | 64.1° |
| C07 | C06 | C05 | H051 | 106.2° | 175.4° |
| C07 | C06 | H062 | H061 | 113.3° | 120.2° |
| C06 | C07 | N08 | H081 | 174.9° | 179.4° |
| N08 | C09 | O10 | C04 | 177.9° | 179.9° |
| N08 | C09 | C04 | C05 | 11.3° | 29.0° |
| N08 | C09 | C04 | N03 | 133.8° | 148.9° |
| N08 | C09 | C04 | H041 | 106.0° | 91.0° |
| C06 | C05 | C04 | C09 | 15.5° | 55.6° |
| C06 | C05 | C04 | H052 | 121.4° | 119.8° |
| C06 | C05 | C04 | H051 | 121.5° | 119.9° |
| C06 | C05 | C04 | N03 | 150.0° | 175.5° |
| C06 | C05 | C04 | H041 | 101.4° | 64.3° |
| C06 | C05 | H052 | H051 | 115.4° | 120.5° |
| C05 | C06 | H062 | H061 | 113.4° | 120.1° |
| O10 | C09 | C04 | C05 | 166.6° | 150.9° |
| O10 | C09 | C04 | N03 | 44.1° | 31.0° |
| O10 | C09 | C04 | H041 | 76.1° | 89.1° |
| O10 | C09 | N08 | H081 | 8.5° | 0.6° |
| C09 | C04 | C05 | N03 | 134.4° | 119.9° |
| C09 | C04 | C05 | H041 | 116.9° | 120.0° |
| C09 | C04 | N03 | H041 | 120.0° | 120.1° |
| C09 | C04 | N03 | C02 | 72.8° | 120.1° |
| C09 | C04 | N03 | C12 | 110.8° | 59.9° |
| C09 | C04 | C05 | H052 | 137.0° | 64.1° |
| C09 | C04 | C05 | H051 | 105.9° | 175.5° |
| C04 | C09 | N08 | H081 | 173.6° | 179.5° |
| C05 | C04 | N03 | H041 | 108.9° | 120.1° |
| C05 | C04 | N03 | C02 | 58.4° | 120.1° |
| C05 | C04 | N03 | C12 | 118.1° | 59.9° |
| C04 | C05 | H052 | H051 | 115.4° | 120.4° |
| C04 | C05 | C06 | H062 | 106.8° | 175.5° |
| C04 | C05 | C06 | H061 | 137.2° | 64.4° |
| O01 | C02 | N03 | C04 | 1.5° | 0.2° |
| O01 | C02 | N03 | C44 | 179.8° | 179.8° |
| O01 | C02 | N03 | C12 | 178.5° | 179.8° |
| O01 | C02 | C44 | C17 | 1.5° | 0.3° |
| O01 | C02 | C44 | C13 | 179.2° | 179.8° |
| C04 | N03 | C02 | C12 | 176.9° | 180.0° |
| C04 | N03 | C02 | C44 | 178.2° | 180.0° |
| C04 | N03 | C12 | O45 | 2.4° | 0.0° |
| C04 | N03 | C12 | C13 | 178.7° | 180.0° |
| N03 | C04 | C05 | H052 | 88.6° | 55.8° |
| N03 | C04 | C05 | H051 | 28.5° | 64.6° |
| N31 | C30 | C29 | H301 | 119.9° | 120.0° |
| N31 | C30 | C29 | H302 | 119.9° | 120.0° |
| C30 | N31 | C32 | H311 | 180.0° | 180.0° |
| N31 | C30 | C29 | C28 | 131.1° | 180.0° |
| C30 | N31 | C32 | O43 | 2.2° | 0.0° |
| C30 | N31 | C32 | C33 | 177.5° | 180.0° |
| N31 | C30 | C29 | H292 | 9.6° | 60.0° |
| N31 | C30 | C29 | H291 | 107.5° | 60.0° |
| N31 | C30 | H301 | H302 | 120.2° | 120.0° |
| C29 | C30 | N31 | C32 | 95.5° | 180.0° |
| C30 | C29 | C28 | H292 | 121.4° | 120.0° |
| C30 | C29 | C28 | H291 | 121.4° | 120.0° |
| C30 | C29 | C28 | O27 | 177.5° | 180.0° |
| C30 | C29 | C28 | H282 | 62.1° | 60.0° |
| C30 | C29 | C28 | H281 | 57.0° | 60.0° |
| C30 | C29 | H292 | H291 | 115.5° | 120.0° |
| C29 | C30 | H301 | H302 | 120.2° | 120.0° |
| C29 | C30 | N31 | H311 | 84.5° | 0.0° |
| N03 | C02 | C44 | C17 | 178.8° | 179.9° |
| N03 | C02 | C44 | C13 | 0.6° | 0.0° |
| C02 | N03 | C12 | O45 | 179.7° | 180.0° |
| C02 | N03 | C12 | C13 | 1.5° | 0.0° |
| C02 | N03 | C04 | H041 | 167.3° | 0.0° |
| C44 | C02 | N03 | C12 | 1.3° | 0.0° |
| C02 | C44 | C17 | N18 | 1.1° | 0.1° |
| C02 | C44 | C17 | C13 | 179.3° | 179.9° |
| C02 | C44 | C13 | C12 | 0.3° | 0.0° |
| C02 | C44 | C17 | C16 | 179.6° | 180.0° |
| C02 | C44 | C13 | C14 | 179.5° | 180.0° |
| N03 | C12 | C13 | C44 | 1.2° | 0.0° |
| N03 | C12 | O45 | C13 | 178.7° | 179.9° |
| N03 | C12 | C13 | C14 | 178.7° | 180.0° |
| C12 | N03 | C04 | H041 | 9.2° | 180.0° |
| N31 | C32 | O43 | C33 | 179.7° | 180.0° |
| N31 | C32 | C33 | C42 | 163.0° | 180.0° |
| N31 | C32 | C33 | C34 | 20.9° | 0.3° |
| C32 | N31 | C30 | H301 | 144.6° | 60.0° |
| C32 | N31 | C30 | H302 | 24.4° | 60.1° |
| C29 | C28 | O27 | H282 | 120.5° | 119.9° |
| C29 | C28 | O27 | H281 | 120.5° | 120.0° |
| C29 | C28 | O27 | C26 | 104.4° | 180.0° |
| C29 | C28 | H282 | H281 | 118.5° | 120.0° |
| C28 | C29 | H292 | H291 | 115.5° | 120.0° |
| C28 | C29 | C30 | H301 | 109.0° | 60.0° |
| C28 | C29 | C30 | H302 | 11.2° | 60.0° |
| C28 | O27 | C26 | C25 | 160.4° | 179.9° |
| C28 | O27 | C26 | H262 | 78.8° | 60.0° |
| C28 | O27 | C26 | H261 | 39.7° | 60.0° |
| O27 | C28 | H282 | H281 | 118.6° | 120.0° |
| O27 | C28 | C29 | H292 | 56.0° | 60.0° |
| O27 | C28 | C29 | H291 | 61.1° | 60.0° |
| O43 | C32 | C33 | C42 | 17.3° | 0.0° |
| O43 | C32 | C33 | C34 | 158.8° | 179.8° |
| O43 | C32 | N31 | H311 | 177.8° | 180.0° |
| C19 | N18 | C17 | H181 | 121.7° | 180.0° |
| N18 | C19 | C20 | H192 | 120.8° | 120.0° |
| N18 | C19 | C20 | H191 | 120.9° | 120.0° |
| C19 | N18 | C17 | C44 | 137.7° | 179.9° |
| N18 | C19 | C20 | C21 | 176.7° | 180.0° |
| C19 | N18 | C17 | C16 | 42.9° | 0.1° |
| N18 | C19 | H192 | H191 | 117.4° | 119.9° |
| N18 | C19 | C20 | H201 | 56.1° | 60.1° |
| N18 | C19 | C20 | H202 | 62.7° | 60.0° |
| C17 | N18 | C19 | C20 | 114.1° | 180.0° |
| N18 | C17 | C44 | C16 | 179.3° | 179.9° |
| N18 | C17 | C44 | C13 | 179.7° | 180.0° |
| N18 | C17 | C16 | C15 | 179.8° | 180.0° |
| N18 | C17 | C16 | H161 | 0.2° | 0.1° |
| C17 | N18 | C19 | H192 | 125.1° | 60.0° |
| C17 | N18 | C19 | H191 | 6.8° | 60.0° |
| C32 | C33 | C42 | C34 | 176.1° | 179.8° |
| C32 | C33 | C42 | C41 | 178.7° | 179.8° |
| C32 | C33 | C34 | C35 | 178.8° | 180.0° |
| C32 | C33 | C34 | H341 | 1.2° | 0.0° |
| C32 | C33 | C42 | H421 | 1.3° | 0.0° |
| C33 | C32 | N31 | H311 | 2.5° | 0.0° |
| C19 | C20 | C21 | H201 | 120.6° | 120.0° |
| C19 | C20 | C21 | H202 | 120.6° | 120.0° |
| C19 | C20 | C21 | O22 | 175.8° | 180.0° |
| C20 | C19 | H192 | H191 | 117.4° | 120.1° |
| C19 | C20 | H201 | H202 | 118.1° | 120.0° |
| C19 | C20 | C21 | H212 | 55.5° | 60.0° |
| C19 | C20 | C21 | H211 | 63.8° | 60.1° |
| C20 | C19 | N18 | H181 | 124.2° | 0.0° |
| O27 | C26 | C25 | H262 | 120.7° | 120.0° |
| O27 | C26 | C25 | H261 | 120.8° | 120.0° |
| O27 | C26 | C25 | C24 | 171.2° | 180.0° |
| O27 | C26 | C25 | H252 | 68.2° | 60.1° |
| O27 | C26 | C25 | H251 | 50.7° | 60.0° |
| O27 | C26 | H262 | H261 | 117.7° | 120.1° |
| C26 | O27 | C28 | H282 | 16.1° | 60.0° |
| C26 | O27 | C28 | H281 | 135.2° | 60.0° |
| C26 | C25 | C24 | H252 | 120.5° | 120.0° |
| C26 | C25 | C24 | H251 | 120.6° | 120.1° |
| C26 | C25 | C24 | C23 | 174.8° | 180.0° |
| C26 | C25 | C24 | H241 | 64.3° | 60.1° |
| C26 | C25 | C24 | H242 | 53.8° | 60.0° |
| C26 | C25 | H252 | H251 | 118.4° | 120.1° |
| C25 | C26 | H262 | H261 | 117.7° | 120.0° |
| C17 | C44 | C13 | C12 | 179.8° | 179.9° |
| C17 | C44 | C13 | C14 | 0.1° | 0.0° |
| C44 | C17 | C16 | C15 | 0.4° | 0.1° |
| C44 | C17 | C16 | H161 | 179.6° | 179.9° |
| C44 | C17 | N18 | H181 | 16.0° | 0.1° |
| C44 | C13 | C12 | O45 | 180.0° | 180.0° |
| C44 | C13 | C12 | C14 | 179.8° | 180.0° |
| C13 | C44 | C17 | C16 | 0.3° | 0.1° |
| C44 | C13 | C14 | C15 | 0.1° | 0.1° |
| C44 | C13 | C14 | H141 | 179.9° | 179.9° |
| O45 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 0.1° | 0.1° |
| C20 | C21 | O22 | H212 | 120.3° | 120.0° |
| C20 | C21 | O22 | H211 | 120.3° | 119.9° |
| C20 | C21 | O22 | C23 | 158.4° | 180.0° |
| C21 | C20 | C19 | H192 | 62.5° | 60.0° |
| C21 | C20 | C19 | H191 | 55.8° | 60.0° |
| C21 | C20 | H201 | H202 | 118.0° | 120.0° |
| C20 | C21 | H212 | H211 | 119.1° | 120.0° |
| C33 | C42 | C41 | H421 | 180.0° | 179.8° |
| C42 | C33 | C34 | C35 | 2.6° | 0.2° |
| C33 | C42 | C41 | C36 | 0.7° | 0.5° |
| C42 | C33 | C34 | H341 | 177.4° | 179.8° |
| C33 | C42 | C41 | H411 | 179.3° | 179.7° |
| C34 | C33 | C42 | C41 | 2.5° | 0.5° |
| C33 | C34 | C35 | H341 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.8° | 0.0° |
| C33 | C34 | C35 | H351 | 179.2° | 180.0° |
| C34 | C33 | C42 | H421 | 177.5° | 179.7° |
| C21 | O22 | C23 | C24 | 77.7° | 180.0° |
| O22 | C21 | C20 | H201 | 63.5° | 60.0° |
| O22 | C21 | C20 | H202 | 55.2° | 60.1° |
| O22 | C21 | H212 | H211 | 119.1° | 120.0° |
| C21 | O22 | C23 | H232 | 161.8° | 60.0° |
| C21 | O22 | C23 | H231 | 42.9° | 60.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.1° |
| C17 | C16 | C15 | H151 | 179.7° | 180.0° |
| C16 | C17 | N18 | H181 | 164.6° | 180.0° |
| C25 | C24 | C23 | H241 | 121.0° | 119.9° |
| C25 | C24 | C23 | H242 | 121.0° | 120.0° |
| C25 | C24 | C23 | O22 | 160.3° | 180.0° |
| C25 | C24 | C23 | H232 | 39.7° | 60.0° |
| C25 | C24 | C23 | H231 | 79.1° | 60.1° |
| C25 | C24 | H241 | H242 | 117.0° | 120.1° |
| C24 | C25 | H252 | H251 | 118.3° | 120.0° |
| C24 | C25 | C26 | H262 | 50.5° | 60.0° |
| C24 | C25 | C26 | H261 | 68.0° | 60.0° |
| C24 | C23 | O22 | H232 | 120.6° | 120.0° |
| C24 | C23 | O22 | H231 | 120.6° | 119.9° |
| C24 | C23 | H232 | H231 | 118.2° | 120.0° |
| C23 | C24 | H241 | H242 | 117.0° | 120.0° |
| C23 | C24 | C25 | H252 | 54.2° | 60.0° |
| C23 | C24 | C25 | H251 | 64.7° | 59.9° |
| C42 | C41 | C36 | H411 | 180.0° | 179.8° |
| C42 | C41 | C36 | C35 | 1.1° | 0.2° |
| C42 | C41 | C36 | S37 | 179.0° | 179.8° |
| C23 | O22 | C21 | H212 | 81.2° | 60.0° |
| C23 | O22 | C21 | H211 | 38.1° | 60.1° |
| O22 | C23 | H232 | H231 | 118.3° | 120.0° |
| O22 | C23 | C24 | H241 | 78.7° | 60.1° |
| O22 | C23 | C24 | H242 | 39.4° | 60.0° |
| C34 | C35 | C36 | C41 | 1.1° | 0.0° |
| C34 | C35 | C36 | H351 | 180.0° | 180.0° |
| C34 | C35 | C36 | S37 | 179.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | H151 | 180.0° | 179.9° |
| C41 | C36 | C35 | S37 | 179.9° | 180.0° |
| C41 | C36 | S37 | N38 | 130.6° | 90.0° |
| C41 | C36 | S37 | O39 | 7.7° | 23.5° |
| C41 | C36 | S37 | O40 | 109.9° | 156.4° |
| C41 | C36 | C35 | H351 | 178.9° | 180.0° |
| C36 | C41 | C42 | H421 | 179.3° | 179.7° |
| C35 | C36 | S37 | N38 | 49.5° | 90.0° |
| C35 | C36 | S37 | O39 | 172.5° | 156.4° |
| C35 | C36 | S37 | O40 | 70.0° | 23.6° |
| C36 | C35 | C34 | H341 | 179.2° | 180.0° |
| C35 | C36 | C41 | H411 | 178.9° | 179.9° |
| C36 | S37 | N38 | O39 | 121.1° | 113.6° |
| C36 | S37 | N38 | O40 | 117.4° | 113.6° |
| C36 | S37 | O39 | O40 | 115.9° | 122.9° |
| S37 | C36 | C35 | H351 | 0.9° | 0.0° |
| S37 | C36 | C41 | H411 | 1.0° | 0.1° |
| C36 | S37 | N38 | H1 | 180.0° | 150.0° |
| C36 | S37 | N38 | H381 | 60.0° | 30.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | H141 | 180.0° | 179.9° |
| N38 | S37 | O39 | O40 | 122.0° | 123.0° |
| S37 | N38 | H1 | H381 | 120.0° | 180.0° |
| C14 | C15 | C16 | H161 | 179.8° | 180.0° |
| O39 | S37 | N38 | H1 | 58.9° | 36.4° |
| O39 | S37 | N38 | H381 | 61.1° | 143.6° |
| O40 | S37 | N38 | H1 | 62.6° | 96.5° |
| O40 | S37 | N38 | H381 | 177.4° | 83.6° |
| H041 | C04 | C05 | H052 | 20.1° | 175.9° |
| H041 | C04 | C05 | H051 | 137.2° | 55.5° |
| H052 | C05 | C06 | H062 | 14.7° | 55.7° |
| H052 | C05 | C06 | H061 | 101.3° | 175.9° |
| H051 | C05 | C06 | H062 | 131.8° | 64.7° |
| H051 | C05 | C06 | H061 | 15.8° | 55.4° |
| H141 | C14 | C15 | H151 | 0.0° | 0.0° |
| H151 | C15 | C16 | H161 | 0.3° | 0.1° |
| H192 | C19 | C20 | H201 | 176.9° | 60.0° |
| H192 | C19 | C20 | H202 | 58.2° | 180.0° |
| H192 | C19 | N18 | H181 | 3.4° | 120.0° |
| H191 | C19 | C20 | H201 | 64.8° | 180.0° |
| H191 | C19 | C20 | H202 | 176.5° | 59.9° |
| H191 | C19 | N18 | H181 | 114.9° | 120.0° |
| H201 | C20 | C21 | H212 | 176.2° | 180.0° |
| H201 | C20 | C21 | H211 | 56.8° | 59.9° |
| H202 | C20 | C21 | H212 | 65.1° | 60.0° |
| H202 | C20 | C21 | H211 | 175.5° | 180.0° |
| H232 | C23 | C24 | H241 | 160.7° | 60.0° |
| H232 | C23 | C24 | H242 | 81.2° | 180.0° |
| H231 | C23 | C24 | H241 | 41.9° | 180.0° |
| H231 | C23 | C24 | H242 | 159.9° | 59.9° |
| H241 | C24 | C25 | H252 | 175.2° | 179.9° |
| H241 | C24 | C25 | H251 | 56.3° | 60.0° |
| H242 | C24 | C25 | H252 | 66.7° | 60.0° |
| H242 | C24 | C25 | H251 | 174.3° | 180.0° |
| H252 | C25 | C26 | H262 | 171.0° | 180.0° |
| H252 | C25 | C26 | H261 | 52.5° | 60.0° |
| H251 | C25 | C26 | H262 | 70.1° | 60.0° |
| H251 | C25 | C26 | H261 | 171.4° | 180.0° |
| H282 | C28 | C29 | H292 | 176.5° | 60.0° |
| H282 | C28 | C29 | H291 | 59.4° | 180.0° |
| H281 | C28 | C29 | H292 | 64.5° | 180.0° |
| H281 | C28 | C29 | H291 | 178.4° | 60.0° |
| H292 | C29 | C30 | H301 | 129.5° | 180.0° |
| H292 | C29 | C30 | H302 | 110.3° | 60.0° |
| H291 | C29 | C30 | H301 | 12.4° | 60.0° |
| H291 | C29 | C30 | H302 | 132.6° | 180.0° |
| H301 | C30 | N31 | H311 | 35.4° | 120.0° |
| H302 | C30 | N31 | H311 | 155.5° | 120.0° |
| H341 | C34 | C35 | H351 | 0.8° | 0.0° |
| H411 | C41 | C42 | H421 | 0.7° | 0.1° |
