XUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | O45 | sing | 1.44Å | 1.53Å | |
| C33 | O43 | sing | 1.44Å | 1.35Å | |
| O45 | C01 | sing | 1.36Å | 1.27Å | |
| C01 | C06 | doub | 1.39Å | 1.52Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.48Å | Aromatic |
| O43 | C02 | sing | 1.37Å | 1.40Å | |
| C26 | C25 | sing | 1.53Å | 1.56Å | |
| C06 | C05 | sing | 1.38Å | 1.50Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.49Å | Aromatic |
| O38 | C09 | sing | 1.43Å | 1.38Å | |
| C07 | C25 | sing | 1.53Å | 1.57Å | |
| C07 | N34 | sing | 1.46Å | 1.48Å | |
| C25 | C27 | sing | 1.53Å | 1.52Å | |
| C05 | C04 | doub | 1.38Å | 1.50Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C08 | N34 | sing | 1.47Å | 1.50Å | |
| C03 | C04 | sing | 1.38Å | 1.46Å | Aromatic |
| C04 | S50 | sing | 1.76Å | 1.79Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| N34 | S50 | sing | 1.66Å | 1.72Å | |
| S50 | O37 | doub | 1.42Å | 1.61Å | |
| S50 | O36 | doub | 1.42Å | 1.59Å | |
| C10 | C18 | sing | 1.53Å | 1.47Å | |
| C10 | N35 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.51Å | 1.54Å | |
| N35 | C11 | sing | 1.35Å | 1.46Å | |
| C11 | O40 | sing | 1.35Å | 1.45Å | |
| C11 | O39 | doub | 1.21Å | 1.22Å | |
| C19 | C20 | doub | 1.38Å | 1.48Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.52Å | Aromatic |
| O40 | C12 | sing | 1.45Å | 1.43Å | |
| C20 | C21 | sing | 1.38Å | 1.48Å | Aromatic |
| C13 | O41 | sing | 1.44Å | 1.59Å | |
| C13 | C12 | sing | 1.55Å | 1.60Å | |
| O41 | C15 | sing | 1.43Å | 1.38Å | |
| C24 | C23 | doub | 1.38Å | 1.48Å | Aromatic |
| C12 | C14 | sing | 1.55Å | 1.34Å | |
| O42 | C17 | sing | 1.44Å | 1.59Å | |
| O42 | C15 | sing | 1.43Å | 1.35Å | |
| C17 | C16 | sing | 1.55Å | 1.58Å | |
| C21 | C22 | doub | 1.39Å | 1.50Å | Aromatic |
| C15 | C14 | sing | 1.55Å | 1.68Å | |
| C14 | C16 | sing | 1.55Å | 1.36Å | |
| C23 | C22 | sing | 1.39Å | 1.50Å | Aromatic |
| C22 | O44 | sing | 1.36Å | 1.42Å | |
| O44 | C28 | sing | 1.43Å | 1.41Å | |
| C28 | P49 | sing | 1.82Å | 1.86Å | |
| C29 | C31 | sing | 1.53Å | 1.58Å | |
| C29 | O46 | sing | 1.43Å | 1.39Å | |
| P49 | O46 | sing | 1.61Å | 1.66Å | |
| P49 | O48 | doub | 1.48Å | 1.46Å | |
| P49 | O47 | sing | 1.61Å | 1.64Å | |
| O47 | C30 | sing | 1.43Å | 1.42Å | |
| C30 | C32 | sing | 1.53Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å | |
| N35 | H351 | sing | 0.97Å | 1.00Å | |
| O38 | H381 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O45 | C33 | O43 | 107.6° | 103.8° |
| C33 | O45 | C01 | 106.9° | 105.6° |
| O45 | C33 | H331 | 109.9° | 110.6° |
| O45 | C33 | H332 | 109.9° | 110.6° |
| C33 | O43 | C02 | 104.9° | 105.5° |
| O43 | C33 | H331 | 110.0° | 110.3° |
| O43 | C33 | H332 | 110.0° | 110.8° |
| O45 | C01 | C06 | 130.4° | 131.6° |
| O45 | C01 | C02 | 107.6° | 108.6° |
| C06 | C01 | C02 | 121.9° | 119.8° |
| C01 | C06 | C05 | 117.2° | 120.0° |
| C01 | C06 | H061 | 121.4° | 119.9° |
| C01 | C02 | O43 | 109.0° | 108.6° |
| C01 | C02 | C03 | 121.4° | 119.8° |
| O43 | C02 | C03 | 129.6° | 131.5° |
| C26 | C25 | C07 | 108.8° | 109.4° |
| C26 | C25 | C27 | 112.9° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.4° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C26 | C25 | H251 | 107.6° | 109.5° |
| C06 | C05 | C04 | 118.0° | 120.1° |
| C06 | C05 | H051 | 121.0° | 119.9° |
| C05 | C06 | H061 | 121.4° | 120.0° |
| C02 | C03 | C04 | 115.8° | 120.0° |
| C02 | C03 | H031 | 122.1° | 120.0° |
| O38 | C09 | C08 | 109.6° | 109.5° |
| O38 | C09 | C10 | 108.4° | 109.5° |
| O38 | C09 | H091 | 110.4° | 109.4° |
| C09 | O38 | H381 | 109.5° | 113.9° |
| C25 | C07 | N34 | 109.2° | 109.5° |
| C07 | C25 | C27 | 111.8° | 109.4° |
| C25 | C07 | H071 | 109.6° | 109.5° |
| C25 | C07 | H072 | 109.5° | 109.5° |
| C07 | C25 | H251 | 107.5° | 109.5° |
| C07 | N34 | C08 | 114.7° | 120.0° |
| C07 | N34 | S50 | 114.1° | 120.0° |
| N34 | C07 | H071 | 109.5° | 109.4° |
| N34 | C07 | H072 | 109.5° | 109.4° |
| C27 | C25 | H251 | 108.1° | 109.5° |
| C25 | C27 | H273 | 109.5° | 109.4° |
| C25 | C27 | H271 | 109.5° | 109.4° |
| C25 | C27 | H272 | 109.4° | 109.5° |
| C05 | C04 | C03 | 125.6° | 120.1° |
| C05 | C04 | S50 | 118.8° | 119.9° |
| C04 | C05 | H051 | 121.0° | 120.0° |
| C09 | C08 | N34 | 108.2° | 109.4° |
| C08 | C09 | C10 | 111.9° | 109.5° |
| C09 | C08 | H081 | 109.8° | 109.5° |
| C09 | C08 | H082 | 109.8° | 109.4° |
| C08 | C09 | H091 | 108.1° | 109.5° |
| C08 | N34 | S50 | 114.2° | 120.0° |
| N34 | C08 | H081 | 109.8° | 109.4° |
| N34 | C08 | H082 | 109.8° | 109.5° |
| C03 | C04 | S50 | 115.5° | 119.9° |
| C04 | C03 | H031 | 122.1° | 120.0° |
| C04 | S50 | N34 | 107.3° | 107.2° |
| C04 | S50 | O37 | 105.6° | 106.4° |
| C04 | S50 | O36 | 114.0° | 106.4° |
| C09 | C10 | C18 | 114.2° | 109.5° |
| C09 | C10 | N35 | 99.8° | 109.5° |
| C09 | C10 | H101 | 109.7° | 109.5° |
| C10 | C09 | H091 | 108.4° | 109.5° |
| N34 | S50 | O37 | 107.7° | 106.4° |
| N34 | S50 | O36 | 100.7° | 106.4° |
| O37 | S50 | O36 | 120.7° | 123.2° |
| C18 | C10 | N35 | 111.8° | 109.5° |
| C10 | C18 | C19 | 105.4° | 109.5° |
| C18 | C10 | H101 | 110.4° | 109.5° |
| C10 | C18 | H182 | 110.5° | 109.4° |
| C10 | C18 | H181 | 110.5° | 109.5° |
| C10 | N35 | C11 | 125.3° | 120.0° |
| N35 | C10 | H101 | 110.4° | 109.4° |
| C10 | N35 | H351 | 117.4° | 120.0° |
| C18 | C19 | C20 | 118.1° | 120.0° |
| C18 | C19 | C24 | 122.0° | 120.0° |
| C19 | C18 | H182 | 110.5° | 109.5° |
| C19 | C18 | H181 | 110.5° | 109.5° |
| N35 | C11 | O40 | 111.0° | 120.0° |
| N35 | C11 | O39 | 123.1° | 120.0° |
| C11 | N35 | H351 | 117.4° | 120.0° |
| O40 | C11 | O39 | 125.9° | 120.0° |
| C11 | O40 | C12 | 115.3° | 117.0° |
| C20 | C19 | C24 | 119.9° | 120.1° |
| C19 | C20 | C21 | 120.3° | 120.1° |
| C19 | C20 | H201 | 119.8° | 120.0° |
| C19 | C24 | C23 | 119.0° | 120.1° |
| C19 | C24 | H241 | 120.5° | 119.9° |
| O40 | C12 | C13 | 102.1° | 111.0° |
| O40 | C12 | C14 | 107.3° | 111.0° |
| O40 | C12 | H121 | 112.7° | 110.9° |
| C20 | C21 | C22 | 120.5° | 119.9° |
| C21 | C20 | H201 | 119.8° | 120.0° |
| C20 | C21 | H211 | 119.7° | 120.0° |
| O41 | C13 | C12 | 97.7° | 105.0° |
| C13 | O41 | C15 | 107.7° | 110.0° |
| O41 | C13 | H132 | 112.3° | 110.3° |
| O41 | C13 | H131 | 112.4° | 110.3° |
| C13 | C12 | C14 | 109.5° | 101.5° |
| C12 | C13 | H132 | 112.3° | 110.3° |
| C12 | C13 | H131 | 112.3° | 110.3° |
| C13 | C12 | H121 | 110.2° | 111.0° |
| O41 | C15 | O42 | 113.0° | 109.2° |
| O41 | C15 | C14 | 107.4° | 107.5° |
| O41 | C15 | H151 | 110.1° | 111.3° |
| C24 | C23 | C22 | 121.4° | 119.9° |
| C23 | C24 | H241 | 120.5° | 120.0° |
| C24 | C23 | H231 | 119.3° | 120.0° |
| C12 | C14 | C15 | 103.3° | 102.8° |
| C12 | C14 | C16 | 116.9° | 109.2° |
| C14 | C12 | H121 | 114.4° | 111.0° |
| C12 | C14 | H141 | 111.3° | 113.1° |
| C17 | O42 | C15 | 108.4° | 110.2° |
| O42 | C17 | C16 | 104.5° | 104.9° |
| O42 | C17 | H171 | 110.7° | 109.9° |
| O42 | C17 | H172 | 110.7° | 111.1° |
| O42 | C15 | C14 | 109.0° | 107.2° |
| O42 | C15 | H151 | 110.6° | 110.7° |
| C17 | C16 | C14 | 109.1° | 101.0° |
| C16 | C17 | H171 | 110.7° | 110.3° |
| C16 | C17 | H172 | 110.7° | 110.3° |
| C17 | C16 | H162 | 109.5° | 111.1° |
| C17 | C16 | H161 | 109.5° | 111.1° |
| C21 | C22 | C23 | 118.9° | 119.9° |
| C21 | C22 | O44 | 123.3° | 120.0° |
| C22 | C21 | H211 | 119.7° | 120.0° |
| C15 | C14 | C16 | 106.3° | 102.3° |
| C14 | C15 | H151 | 106.4° | 110.8° |
| C15 | C14 | H141 | 107.0° | 113.9° |
| C16 | C14 | H141 | 111.1° | 114.4° |
| C14 | C16 | H162 | 109.6° | 111.1° |
| C14 | C16 | H161 | 109.6° | 111.1° |
| C23 | C22 | O44 | 117.8° | 120.1° |
| C22 | C23 | H231 | 119.3° | 120.0° |
| C22 | O44 | C28 | 110.5° | 117.0° |
| O44 | C28 | P49 | 105.4° | 109.4° |
| O44 | C28 | H281 | 110.5° | 109.5° |
| O44 | C28 | H282 | 110.5° | 109.5° |
| C28 | P49 | O46 | 105.2° | 109.4° |
| C28 | P49 | O48 | 109.5° | 109.4° |
| C28 | P49 | O47 | 108.2° | 109.4° |
| P49 | C28 | H281 | 110.5° | 109.5° |
| P49 | C28 | H282 | 110.5° | 109.4° |
| C31 | C29 | O46 | 106.4° | 109.5° |
| C31 | C29 | H291 | 110.2° | 109.5° |
| C31 | C29 | H292 | 110.2° | 109.5° |
| C29 | C31 | H311 | 109.5° | 109.5° |
| C29 | C31 | H312 | 109.4° | 109.5° |
| C29 | C31 | H313 | 109.5° | 109.4° |
| C29 | O46 | P49 | 121.7° | 123.0° |
| O46 | C29 | H291 | 110.2° | 109.5° |
| O46 | C29 | H292 | 110.2° | 109.5° |
| O46 | P49 | O48 | 108.9° | 109.5° |
| O46 | P49 | O47 | 113.2° | 109.5° |
| O48 | P49 | O47 | 111.6° | 109.5° |
| P49 | O47 | C30 | 118.1° | 122.9° |
| O47 | C30 | C32 | 108.7° | 109.4° |
| O47 | C30 | H301 | 109.6° | 109.4° |
| O47 | C30 | H302 | 109.7° | 109.5° |
| C32 | C30 | H301 | 109.7° | 109.5° |
| C32 | C30 | H302 | 109.7° | 109.5° |
| C30 | C32 | H321 | 109.5° | 109.5° |
| C30 | C32 | H323 | 109.5° | 109.5° |
| C30 | C32 | H322 | 109.4° | 109.5° |
| H132 | C13 | H131 | 109.5° | 110.4° |
| H171 | C17 | H172 | 109.5° | 110.3° |
| H262 | C26 | H263 | 109.4° | 109.5° |
| H262 | C26 | H261 | 109.5° | 109.5° |
| H263 | C26 | H261 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 111.1° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.4° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.4° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.4° |
| H311 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.4° |
| H321 | C32 | H323 | 109.4° | 109.4° |
| H321 | C32 | H322 | 109.5° | 109.4° |
| H323 | C32 | H322 | 109.5° | 109.5° |
| H331 | C33 | H332 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O45 | C33 | O43 | H331 | 119.7° | 118.5° |
| O45 | C33 | O43 | H332 | 119.7° | 118.7° |
| C33 | O45 | C01 | C06 | 170.8° | 162.7° |
| C33 | O45 | C01 | C02 | 11.2° | 17.0° |
| O45 | C33 | O43 | C02 | 19.1° | 27.0° |
| O45 | C33 | H331 | H332 | 120.8° | 122.9° |
| O43 | C33 | O45 | C01 | 20.1° | 26.8° |
| C33 | O43 | C02 | C01 | 12.9° | 17.3° |
| C33 | O43 | C02 | C03 | 164.6° | 162.7° |
| O43 | C33 | H331 | H332 | 120.9° | 122.9° |
| O45 | C01 | C06 | C02 | 177.7° | 179.6° |
| O45 | C01 | C02 | O43 | 0.2° | 0.3° |
| O45 | C01 | C06 | C05 | 179.4° | 179.7° |
| O45 | C01 | C02 | C03 | 177.6° | 179.7° |
| O45 | C01 | C06 | H061 | 0.6° | 0.3° |
| C01 | O45 | C33 | H331 | 139.8° | 91.4° |
| C01 | O45 | C33 | H332 | 99.7° | 145.7° |
| C06 | C01 | C02 | O43 | 178.0° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.9° |
| C06 | C01 | C02 | C03 | 4.3° | 0.0° |
| C01 | C06 | C05 | C04 | 1.4° | 0.1° |
| C01 | C06 | C05 | H051 | 178.7° | 179.9° |
| C01 | C02 | O43 | C03 | 177.5° | 180.0° |
| C02 | C01 | C06 | C05 | 2.9° | 0.1° |
| C01 | C02 | C03 | C04 | 3.9° | 0.0° |
| C01 | C02 | C03 | H031 | 176.2° | 180.0° |
| C02 | C01 | C06 | H061 | 177.1° | 180.0° |
| O43 | C02 | C03 | C04 | 178.9° | 179.9° |
| O43 | C02 | C03 | H031 | 1.1° | 0.0° |
| C02 | O43 | C33 | H331 | 138.8° | 91.5° |
| C02 | O43 | C33 | H332 | 100.5° | 145.7° |
| C26 | C25 | C07 | C27 | 125.3° | 120.0° |
| C26 | C25 | C07 | H251 | 116.3° | 120.0° |
| C26 | C25 | C07 | N34 | 175.3° | 174.6° |
| C26 | C25 | C27 | H251 | 118.9° | 120.0° |
| C25 | C26 | H262 | H263 | 120.0° | 120.0° |
| C25 | C26 | H262 | H261 | 120.0° | 120.1° |
| C25 | C26 | H263 | H261 | 120.0° | 120.0° |
| C26 | C25 | C07 | H071 | 55.4° | 54.6° |
| C26 | C25 | C07 | H072 | 64.7° | 65.4° |
| C26 | C25 | C27 | H273 | 180.0° | 54.6° |
| C26 | C25 | C27 | H271 | 60.0° | 174.5° |
| C26 | C25 | C27 | H272 | 60.0° | 65.5° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 1.3° | 0.0° |
| C06 | C05 | C04 | S50 | 179.0° | 180.0° |
| C02 | C03 | C04 | C05 | 2.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | S50 | 179.7° | 180.0° |
| O38 | C09 | C08 | C10 | 120.3° | 120.1° |
| O38 | C09 | C08 | H091 | 120.4° | 119.9° |
| O38 | C09 | C08 | N34 | 168.6° | 65.0° |
| O38 | C09 | C10 | H091 | 119.9° | 119.9° |
| O38 | C09 | C10 | C18 | 47.0° | 60.0° |
| O38 | C09 | C10 | N35 | 72.5° | 180.0° |
| O38 | C09 | C10 | H101 | 171.5° | 60.1° |
| O38 | C09 | C08 | H081 | 71.6° | 175.1° |
| O38 | C09 | C08 | H082 | 48.8° | 55.0° |
| C25 | C07 | N34 | H071 | 120.0° | 120.0° |
| C25 | C07 | N34 | H072 | 120.0° | 120.1° |
| C07 | C25 | C27 | H251 | 118.1° | 120.0° |
| C25 | C07 | N34 | C08 | 84.7° | 64.4° |
| C25 | C07 | N34 | S50 | 140.9° | 115.5° |
| C07 | C25 | C26 | H262 | 180.0° | 60.0° |
| C07 | C25 | C26 | H263 | 60.0° | 180.0° |
| C07 | C25 | C26 | H261 | 60.0° | 60.0° |
| C25 | C07 | H071 | H072 | 120.1° | 120.1° |
| C07 | C25 | C27 | H273 | 57.0° | 174.5° |
| C07 | C25 | C27 | H271 | 63.0° | 65.6° |
| C07 | C25 | C27 | H272 | 177.0° | 54.4° |
| N34 | C07 | C25 | C27 | 59.4° | 65.4° |
| C07 | N34 | C08 | C09 | 112.1° | 85.0° |
| C07 | N34 | C08 | S50 | 134.4° | 179.9° |
| C07 | N34 | S50 | C04 | 54.1° | 94.8° |
| C07 | N34 | S50 | O37 | 167.4° | 151.7° |
| C07 | N34 | S50 | O36 | 65.4° | 18.7° |
| N34 | C07 | H071 | H072 | 120.1° | 119.9° |
| C07 | N34 | C08 | H081 | 128.1° | 34.9° |
| C07 | N34 | C08 | H082 | 7.7° | 155.0° |
| N34 | C07 | C25 | H251 | 59.1° | 54.7° |
| C27 | C25 | C26 | H262 | 55.3° | 180.0° |
| C27 | C25 | C26 | H263 | 64.7° | 60.0° |
| C27 | C25 | C26 | H261 | 175.3° | 59.9° |
| C27 | C25 | C07 | H071 | 179.3° | 174.6° |
| C27 | C25 | C07 | H072 | 60.6° | 54.6° |
| C25 | C27 | H273 | H271 | 120.0° | 119.9° |
| C25 | C27 | H273 | H272 | 120.0° | 120.0° |
| C25 | C27 | H271 | H272 | 120.0° | 120.0° |
| C05 | C04 | C03 | S50 | 177.8° | 180.0° |
| C05 | C04 | S50 | N34 | 91.4° | 96.0° |
| C05 | C04 | S50 | O37 | 23.3° | 150.4° |
| C05 | C04 | S50 | O36 | 158.1° | 17.5° |
| C05 | C04 | C03 | H031 | 177.6° | 180.0° |
| C04 | C05 | C06 | H061 | 178.6° | 180.0° |
| C09 | C08 | N34 | H081 | 119.8° | 120.0° |
| C09 | C08 | N34 | H082 | 119.8° | 120.0° |
| C08 | C09 | C10 | H091 | 119.1° | 120.0° |
| C09 | C08 | N34 | S50 | 113.5° | 95.0° |
| C08 | C09 | C10 | C18 | 74.0° | NaN° |
| C08 | C09 | C10 | N35 | 166.6° | 60.0° |
| C08 | C09 | C10 | H101 | 50.6° | 60.0° |
| C09 | C08 | H081 | H082 | 120.6° | 120.0° |
| C08 | C09 | O38 | H381 | 180.0° | 60.1° |
| C08 | N34 | S50 | C04 | 80.6° | 85.1° |
| N34 | C08 | C09 | C10 | 71.1° | 175.0° |
| C08 | N34 | S50 | O37 | 32.7° | 28.4° |
| C08 | N34 | S50 | O36 | 160.0° | 161.3° |
| C08 | N34 | C07 | H071 | 35.3° | 55.7° |
| C08 | N34 | C07 | H072 | 155.4° | 175.5° |
| N34 | C08 | H081 | H082 | 120.5° | 120.1° |
| N34 | C08 | C09 | H091 | 48.2° | 55.0° |
| C03 | C04 | S50 | N34 | 86.6° | 83.9° |
| C03 | C04 | S50 | O37 | 158.7° | 29.6° |
| C03 | C04 | S50 | O36 | 24.0° | 162.5° |
| C03 | C04 | C05 | H051 | 178.7° | 180.0° |
| C04 | S50 | N34 | O37 | 113.3° | 113.6° |
| C04 | S50 | N34 | O36 | 119.4° | 113.5° |
| C04 | S50 | O37 | O36 | 131.0° | 123.0° |
| S50 | C04 | C03 | H031 | 0.3° | 0.0° |
| S50 | C04 | C05 | H051 | 1.0° | 0.0° |
| C09 | C10 | C18 | N35 | 112.5° | 120.0° |
| C09 | C10 | C18 | H101 | 124.2° | 120.0° |
| C09 | C10 | N35 | H101 | 115.5° | 120.0° |
| C09 | C10 | C18 | C19 | 174.5° | 175.0° |
| C09 | C10 | N35 | C11 | 114.3° | 60.0° |
| C10 | C09 | C08 | H081 | 48.7° | 55.0° |
| C10 | C09 | C08 | H082 | 169.0° | 65.0° |
| C09 | C10 | C18 | H182 | 55.1° | 65.0° |
| C09 | C10 | C18 | H181 | 66.2° | 55.0° |
| C09 | C10 | N35 | H351 | 65.7° | 119.9° |
| C10 | C09 | O38 | H381 | 57.6° | 60.0° |
| N34 | S50 | O37 | O36 | 114.6° | 122.9° |
| S50 | N34 | C07 | H071 | 99.1° | 124.4° |
| S50 | N34 | C07 | H072 | 20.9° | 4.5° |
| S50 | N34 | C08 | H081 | 6.3° | 145.0° |
| S50 | N34 | C08 | H082 | 126.7° | 24.9° |
| C18 | C10 | N35 | H101 | 123.3° | 120.0° |
| C10 | C18 | C19 | H182 | 119.4° | 120.0° |
| C10 | C18 | C19 | H181 | 119.4° | 120.0° |
| C18 | C10 | N35 | C11 | 124.5° | 60.0° |
| C10 | C18 | C19 | C20 | 114.7° | 90.0° |
| C10 | C18 | C19 | C24 | 64.0° | 90.0° |
| C18 | C10 | C09 | H091 | 166.9° | 60.0° |
| C10 | C18 | H182 | H181 | 121.9° | 120.0° |
| C18 | C10 | N35 | H351 | 55.6° | 120.0° |
| N35 | C10 | C18 | C19 | 62.0° | 65.0° |
| C10 | N35 | C11 | H351 | 180.0° | 179.9° |
| C10 | N35 | C11 | O40 | 169.5° | 180.0° |
| C10 | N35 | C11 | O39 | 9.8° | 0.1° |
| N35 | C10 | C09 | H091 | 47.5° | 60.0° |
| N35 | C10 | C18 | H182 | 57.3° | 55.0° |
| N35 | C10 | C18 | H181 | 178.6° | 175.0° |
| C18 | C19 | C20 | C24 | 178.7° | 180.0° |
| C18 | C19 | C20 | C21 | 178.8° | 180.0° |
| C18 | C19 | C24 | C23 | 179.1° | 179.5° |
| C19 | C18 | C10 | H101 | 61.3° | 55.0° |
| C18 | C19 | C20 | H201 | 1.2° | 0.3° |
| C18 | C19 | C24 | H241 | 0.8° | 0.2° |
| C19 | C18 | H182 | H181 | 121.9° | 120.1° |
| N35 | C11 | O40 | O39 | 179.3° | 179.9° |
| N35 | C11 | O40 | C12 | 172.3° | 179.9° |
| C11 | N35 | C10 | H101 | 1.1° | 180.0° |
| C11 | O40 | C12 | C13 | 133.2° | 91.5° |
| C11 | O40 | C12 | C14 | 111.7° | 156.4° |
| C11 | O40 | C12 | H121 | 15.0° | 32.5° |
| O40 | C11 | N35 | H351 | 10.5° | 0.1° |
| O39 | C11 | O40 | C12 | 7.0° | 0.0° |
| O39 | C11 | N35 | H351 | 170.1° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C20 | C19 | C24 | C23 | 0.5° | 0.5° |
| C19 | C20 | C21 | C22 | 0.8° | 0.3° |
| C19 | C20 | C21 | H211 | 179.2° | 179.7° |
| C20 | C19 | C24 | H241 | 179.5° | 179.8° |
| C20 | C19 | C18 | H182 | 4.7° | 30.0° |
| C20 | C19 | C18 | H181 | 126.0° | 150.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C24 | C23 | H241 | 180.0° | 179.3° |
| C19 | C24 | C23 | C22 | 0.0° | 0.8° |
| C24 | C19 | C20 | H201 | 179.9° | 179.7° |
| C24 | C19 | C18 | H182 | 176.7° | 150.0° |
| C24 | C19 | C18 | H181 | 55.4° | 30.0° |
| C19 | C24 | C23 | H231 | 180.0° | 180.0° |
| O40 | C12 | C13 | O41 | 74.8° | 154.4° |
| O40 | C12 | C13 | C14 | 113.5° | 118.1° |
| O40 | C12 | C13 | H121 | 119.9° | 123.9° |
| O40 | C12 | C14 | H121 | 125.8° | 123.8° |
| O40 | C12 | C14 | C15 | 81.0° | 149.2° |
| O40 | C12 | C14 | C16 | 35.3° | 41.1° |
| O40 | C12 | C13 | H132 | 43.2° | 86.8° |
| O40 | C12 | C13 | H131 | 167.1° | 35.5° |
| O40 | C12 | C14 | H141 | 164.5° | 87.4° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.3° | 0.0° |
| C20 | C21 | C22 | O44 | 179.5° | 180.0° |
| O41 | C13 | C12 | H132 | 118.0° | 118.8° |
| O41 | C13 | C12 | H131 | 118.0° | 118.9° |
| O41 | C13 | C12 | C14 | 38.7° | 36.3° |
| C13 | O41 | C15 | O42 | 137.8° | 109.2° |
| C13 | O41 | C15 | C14 | 17.4° | 6.8° |
| O41 | C13 | H132 | H131 | 125.5° | 122.2° |
| C13 | O41 | C15 | H151 | 98.0° | 128.2° |
| O41 | C13 | C12 | H121 | 165.2° | 81.8° |
| C12 | C13 | O41 | C15 | 32.1° | 27.4° |
| C13 | C12 | C14 | H121 | 124.2° | 118.1° |
| C13 | C12 | C14 | C15 | 29.0° | 31.2° |
| C13 | C12 | C14 | C16 | 145.3° | 76.9° |
| C12 | C13 | H132 | H131 | 125.5° | 122.2° |
| C13 | C12 | C14 | H141 | 85.4° | 154.5° |
| O41 | C15 | C14 | C12 | 7.4° | 16.4° |
| O41 | C15 | O42 | C17 | 116.7° | 119.3° |
| O41 | C15 | O42 | C14 | 119.4° | 116.2° |
| O41 | C15 | O42 | H151 | 124.0° | 122.9° |
| O41 | C15 | C14 | H151 | 117.9° | 121.8° |
| O41 | C15 | C14 | C16 | 131.0° | 96.8° |
| C15 | O41 | C13 | H132 | 150.1° | 146.3° |
| C15 | O41 | C13 | H131 | 86.0° | 91.5° |
| O41 | C15 | C14 | H141 | 110.2° | 139.2° |
| C24 | C23 | C22 | C21 | 0.8° | 0.5° |
| C24 | C23 | C22 | H231 | 180.0° | 179.2° |
| C24 | C23 | C22 | O44 | 179.9° | 179.5° |
| C12 | C14 | C15 | O42 | 115.5° | 133.7° |
| C12 | C14 | C16 | C17 | 99.6° | 142.6° |
| C12 | C14 | C15 | C16 | 123.6° | 113.2° |
| C12 | C14 | C15 | H141 | 117.6° | 122.7° |
| C12 | C14 | C16 | H141 | 129.3° | 127.8° |
| C14 | C12 | C13 | H132 | 156.7° | 155.2° |
| C14 | C12 | C13 | H131 | 79.4° | 82.6° |
| C12 | C14 | C15 | H151 | 125.3° | 105.4° |
| C12 | C14 | C16 | H162 | 140.5° | 99.5° |
| C12 | C14 | C16 | H161 | 20.3° | 24.6° |
| O42 | C17 | C16 | H171 | 119.2° | 118.3° |
| O42 | C17 | C16 | H172 | 119.2° | 119.7° |
| C17 | O42 | C15 | C14 | 2.7° | 3.2° |
| O42 | C17 | C16 | C14 | 16.8° | 37.2° |
| C17 | O42 | C15 | H151 | 119.3° | 117.8° |
| O42 | C17 | H171 | H172 | 122.3° | 122.8° |
| O42 | C17 | C16 | H162 | 103.2° | 155.1° |
| O42 | C17 | C16 | H161 | 136.7° | 80.7° |
| C15 | O42 | C17 | C16 | 11.1° | 25.8° |
| O42 | C15 | C14 | H151 | 119.3° | 120.9° |
| O42 | C15 | C14 | C16 | 8.1° | 20.5° |
| C15 | O42 | C17 | H171 | 130.4° | 144.3° |
| C15 | O42 | C17 | H172 | 108.1° | 93.4° |
| O42 | C15 | C14 | H141 | 127.0° | 103.5° |
| C17 | C16 | C14 | C15 | 15.0° | 34.1° |
| C17 | C16 | C14 | H162 | 119.9° | 117.9° |
| C17 | C16 | C14 | H161 | 119.9° | 117.9° |
| C16 | C17 | H171 | H172 | 122.3° | 122.1° |
| C17 | C16 | C14 | H141 | 131.0° | 89.6° |
| C17 | C16 | H162 | H161 | 120.1° | 124.2° |
| C21 | C22 | C23 | O44 | 179.3° | 180.0° |
| C21 | C22 | O44 | C28 | 130.3° | 180.0° |
| C22 | C21 | C20 | H201 | 179.2° | 180.0° |
| C21 | C22 | C23 | H231 | 179.2° | 179.7° |
| C15 | C14 | C16 | H141 | 116.0° | 123.7° |
| C15 | C14 | C12 | H121 | 153.2° | 86.9° |
| C15 | C14 | C16 | H162 | 104.9° | 152.0° |
| C15 | C14 | C16 | H161 | 135.0° | 83.8° |
| C16 | C14 | C15 | H151 | 111.1° | 141.4° |
| C14 | C16 | C17 | H171 | 136.0° | 155.5° |
| C14 | C16 | C17 | H172 | 102.4° | 82.4° |
| C16 | C14 | C12 | H121 | 90.5° | 165.0° |
| C14 | C16 | H162 | H161 | 120.2° | 124.2° |
| C23 | C22 | O44 | C28 | 48.9° | 0.1° |
| C23 | C22 | C21 | H211 | 178.7° | 180.0° |
| C22 | C23 | C24 | H241 | 180.0° | 179.9° |
| C22 | O44 | C28 | P49 | 169.6° | 75.0° |
| O44 | C22 | C21 | H211 | 0.5° | 0.0° |
| C22 | O44 | C28 | H281 | 71.0° | 165.0° |
| C22 | O44 | C28 | H282 | 50.3° | 45.0° |
| O44 | C22 | C23 | H231 | 0.1° | 0.3° |
| O44 | C28 | P49 | H281 | 119.3° | 120.0° |
| O44 | C28 | P49 | H282 | 119.4° | 120.0° |
| O44 | C28 | P49 | O46 | 28.7° | 180.0° |
| O44 | C28 | P49 | O48 | 88.2° | 60.0° |
| O44 | C28 | P49 | O47 | 150.0° | 60.0° |
| O44 | C28 | H281 | H282 | 121.9° | 120.0° |
| C28 | P49 | O46 | C29 | 75.8° | 175.0° |
| C28 | P49 | O46 | O48 | 117.4° | 120.0° |
| C28 | P49 | O46 | O47 | 117.9° | 120.0° |
| C28 | P49 | O48 | O47 | 119.7° | 120.0° |
| C28 | P49 | O47 | C30 | 67.0° | 175.0° |
| P49 | C28 | H281 | H282 | 121.9° | 120.0° |
| C31 | C29 | O46 | H291 | 119.5° | 120.0° |
| C31 | C29 | O46 | H292 | 119.5° | 120.0° |
| C31 | C29 | O46 | P49 | 172.5° | 180.0° |
| C31 | C29 | H291 | H292 | 121.4° | 120.0° |
| C29 | C31 | H311 | H312 | 120.0° | 120.0° |
| C29 | C31 | H311 | H313 | 120.0° | 120.0° |
| C29 | C31 | H312 | H313 | 120.0° | 120.0° |
| C29 | O46 | P49 | O48 | 41.6° | 55.1° |
| C29 | O46 | P49 | O47 | 166.3° | 65.0° |
| O46 | C29 | H291 | H292 | 121.4° | 120.0° |
| O46 | C29 | C31 | H311 | 180.0° | 60.0° |
| O46 | C29 | C31 | H312 | 60.0° | 180.0° |
| O46 | C29 | C31 | H313 | 60.0° | 60.0° |
| O46 | P49 | O48 | O47 | 125.7° | 120.1° |
| O46 | P49 | O47 | C30 | 49.1° | 65.1° |
| O46 | P49 | C28 | H281 | 90.6° | 59.9° |
| O46 | P49 | C28 | H282 | 148.1° | 60.0° |
| P49 | O46 | C29 | H291 | 67.9° | 60.0° |
| P49 | O46 | C29 | H292 | 53.0° | 60.0° |
| O48 | P49 | O47 | C30 | 172.4° | 55.0° |
| O48 | P49 | C28 | H281 | 152.4° | 60.0° |
| O48 | P49 | C28 | H282 | 31.1° | 180.0° |
| P49 | O47 | C30 | C32 | 159.5° | 180.0° |
| O47 | P49 | C28 | H281 | 30.6° | 180.0° |
| O47 | P49 | C28 | H282 | 90.7° | 60.0° |
| P49 | O47 | C30 | H301 | 80.6° | 60.0° |
| P49 | O47 | C30 | H302 | 39.6° | 60.0° |
| O47 | C30 | C32 | H301 | 119.9° | 120.0° |
| O47 | C30 | C32 | H302 | 119.9° | 120.0° |
| O47 | C30 | H301 | H302 | 120.4° | 120.0° |
| O47 | C30 | C32 | H321 | 180.0° | 180.0° |
| O47 | C30 | C32 | H323 | 60.0° | 60.0° |
| O47 | C30 | C32 | H322 | 60.0° | 60.0° |
| C32 | C30 | H301 | H302 | 120.3° | 120.0° |
| C30 | C32 | H321 | H323 | 120.0° | 120.0° |
| C30 | C32 | H321 | H322 | 120.0° | 120.0° |
| C30 | C32 | H323 | H322 | 120.0° | 120.1° |
| H101 | C10 | C09 | H091 | 68.5° | 180.0° |
| H101 | C10 | C18 | H182 | 179.3° | 175.0° |
| H101 | C10 | C18 | H181 | 58.0° | 65.0° |
| H101 | C10 | N35 | H351 | 178.9° | 0.0° |
| H132 | C13 | C12 | H121 | 76.7° | 37.1° |
| H131 | C13 | C12 | H121 | 47.2° | 159.3° |
| H151 | C15 | C14 | H141 | 7.7° | 17.3° |
| H171 | C17 | C16 | H162 | 16.0° | 86.6° |
| H171 | C17 | C16 | H161 | 104.1° | 37.6° |
| H172 | C17 | C16 | H162 | 137.6° | 35.5° |
| H172 | C17 | C16 | H161 | 17.5° | 159.6° |
| H201 | C20 | C21 | H211 | 0.9° | 0.0° |
| H241 | C24 | C23 | H231 | 0.1° | 0.8° |
| H262 | C26 | H263 | H261 | 120.0° | 120.0° |
| H262 | C26 | C25 | H251 | 63.8° | 59.9° |
| H263 | C26 | C25 | H251 | 176.2° | 60.1° |
| H261 | C26 | C25 | H251 | 56.2° | 180.0° |
| H051 | C05 | C06 | H061 | 1.3° | 0.0° |
| H071 | C07 | C25 | H251 | 60.9° | 65.4° |
| H072 | C07 | C25 | H251 | 179.0° | 174.7° |
| H081 | C08 | C09 | H091 | 168.0° | 65.0° |
| H082 | C08 | C09 | H091 | 71.6° | 175.0° |
| H091 | C09 | O38 | H381 | 61.1° | 179.9° |
| H121 | C12 | C14 | H141 | 38.7° | 36.4° |
| H141 | C14 | C16 | H162 | 11.1° | 28.3° |
| H141 | C14 | C16 | H161 | 109.0° | 152.5° |
| H251 | C25 | C27 | H273 | 61.1° | 65.5° |
| H251 | C25 | C27 | H271 | 178.9° | 54.5° |
| H251 | C25 | C27 | H272 | 58.9° | 174.5° |
| H273 | C27 | H271 | H272 | 120.0° | 120.1° |
| H291 | C29 | C31 | H311 | 60.5° | 179.9° |
| H291 | C29 | C31 | H312 | 59.5° | 59.9° |
| H291 | C29 | C31 | H313 | 179.6° | 60.0° |
| H292 | C29 | C31 | H311 | 60.5° | 60.0° |
| H292 | C29 | C31 | H312 | 179.5° | 60.0° |
| H292 | C29 | C31 | H313 | 59.5° | 179.9° |
| H301 | C30 | C32 | H321 | 60.1° | 60.0° |
| H301 | C30 | C32 | H323 | 179.9° | 59.9° |
| H301 | C30 | C32 | H322 | 59.9° | 180.0° |
| H302 | C30 | C32 | H321 | 60.1° | 60.0° |
| H302 | C30 | C32 | H323 | 59.9° | 179.9° |
| H302 | C30 | C32 | H322 | 179.9° | 60.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
| H321 | C32 | H323 | H322 | 120.0° | 119.9° |
