XUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N36 | C33 | doub | 1.28Å | 1.43Å | Aromatic |
| N36 | C01 | sing | 1.35Å | 1.52Å | Aromatic |
| C33 | S50 | sing | 1.71Å | 1.50Å | Aromatic |
| C01 | C06 | doub | 1.41Å | 1.54Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.44Å | Aromatic |
| S50 | C02 | sing | 1.76Å | 1.51Å | Aromatic |
| C06 | C05 | sing | 1.36Å | 1.51Å | Aromatic |
| C27 | C25 | sing | 1.53Å | 1.56Å | |
| C02 | C03 | doub | 1.39Å | 1.53Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.49Å | Aromatic |
| O39 | C09 | sing | 1.43Å | 1.34Å | |
| C07 | C25 | sing | 1.53Å | 1.57Å | |
| C07 | N34 | sing | 1.47Å | 1.44Å | |
| C08 | C09 | sing | 1.53Å | 1.55Å | |
| C08 | N34 | sing | 1.46Å | 1.46Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C03 | C04 | sing | 1.38Å | 1.49Å | Aromatic |
| C04 | S49 | sing | 1.76Å | 1.76Å | |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| N34 | S49 | sing | 1.66Å | 1.69Å | |
| S49 | O37 | doub | 1.42Å | 1.56Å | |
| S49 | O38 | doub | 1.42Å | 1.51Å | |
| C10 | C18 | sing | 1.53Å | 1.53Å | |
| C10 | N35 | sing | 1.47Å | 1.43Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| N35 | C11 | sing | 1.35Å | 1.45Å | |
| C19 | C24 | doub | 1.38Å | 1.47Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C11 | O41 | sing | 1.35Å | 1.40Å | |
| C11 | O40 | doub | 1.22Å | 1.15Å | |
| O41 | C12 | sing | 1.45Å | 1.46Å | |
| C24 | C23 | sing | 1.38Å | 1.52Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | O42 | sing | 1.44Å | 1.62Å | |
| C13 | C12 | sing | 1.55Å | 1.27Å | |
| O42 | C15 | sing | 1.43Å | 1.27Å | |
| C12 | C14 | sing | 1.55Å | 1.55Å | |
| C17 | O43 | sing | 1.44Å | 1.27Å | |
| C17 | C16 | sing | 1.55Å | 1.61Å | |
| O43 | C15 | sing | 1.43Å | 1.56Å | |
| C23 | C22 | doub | 1.39Å | 1.49Å | Aromatic |
| C15 | C14 | sing | 1.55Å | 1.51Å | |
| C16 | C14 | sing | 1.55Å | 1.36Å | |
| C21 | C22 | sing | 1.39Å | 1.49Å | Aromatic |
| C22 | O44 | sing | 1.36Å | 1.44Å | |
| O44 | C28 | sing | 1.43Å | 1.38Å | |
| C28 | P48 | sing | 1.82Å | 1.87Å | |
| C29 | C31 | sing | 1.53Å | 1.50Å | |
| C29 | O45 | sing | 1.43Å | 1.36Å | |
| P48 | O47 | doub | 1.48Å | 1.41Å | |
| P48 | O45 | sing | 1.61Å | 1.58Å | |
| P48 | O46 | sing | 1.61Å | 1.58Å | |
| O46 | C30 | sing | 1.43Å | 1.41Å | |
| C30 | C32 | sing | 1.53Å | 1.52Å | |
| 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 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | 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 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | 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 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | 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 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.08Å | 1.08Å | |
| N35 | H351 | sing | 0.97Å | 1.00Å | |
| O39 | H391 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C33 | N36 | C01 | 106.3° | 117.8° |
| N36 | C33 | S50 | 112.5° | 111.5° |
| N36 | C33 | H331 | 123.8° | 124.2° |
| N36 | C01 | C06 | 130.2° | 129.7° |
| N36 | C01 | C02 | 107.3° | 111.8° |
| C33 | S50 | C02 | 102.8° | 90.8° |
| S50 | C33 | H331 | 123.8° | 124.2° |
| C06 | C01 | C02 | 122.3° | 118.5° |
| C01 | C06 | C05 | 120.2° | 120.4° |
| C01 | C06 | H061 | 119.9° | 119.8° |
| C01 | C02 | S50 | 111.1° | 108.0° |
| C01 | C02 | C03 | 117.8° | 120.3° |
| S50 | C02 | C03 | 131.0° | 131.8° |
| C06 | C05 | C04 | 116.4° | 120.8° |
| C06 | C05 | H051 | 121.8° | 119.7° |
| C05 | C06 | H061 | 119.9° | 119.8° |
| C27 | C25 | C07 | 107.8° | 109.5° |
| C27 | C25 | C26 | 110.6° | 109.4° |
| C27 | C25 | H251 | 109.1° | 109.5° |
| C25 | C27 | H271 | 109.5° | 109.5° |
| C25 | C27 | H272 | 109.5° | 109.5° |
| C25 | C27 | H273 | 109.5° | 109.4° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C02 | C03 | H031 | 120.0° | 120.0° |
| C05 | C04 | C03 | 122.9° | 120.1° |
| C05 | C04 | S49 | 118.5° | 120.0° |
| C04 | C05 | H051 | 121.8° | 119.6° |
| O39 | C09 | C08 | 111.8° | 109.5° |
| O39 | C09 | C10 | 108.1° | 109.5° |
| O39 | C09 | H091 | 111.0° | 109.5° |
| C09 | O39 | H391 | 109.5° | 114.0° |
| C25 | C07 | N34 | 109.6° | 109.5° |
| C07 | C25 | C26 | 110.9° | 109.5° |
| C25 | C07 | H071 | 109.4° | 109.5° |
| C25 | C07 | H072 | 109.4° | 109.5° |
| C07 | C25 | H251 | 109.0° | 109.5° |
| C07 | N34 | C08 | 116.7° | 120.0° |
| C07 | N34 | S49 | 115.5° | 120.0° |
| N34 | C07 | H071 | 109.5° | 109.4° |
| N34 | C07 | H072 | 109.5° | 109.4° |
| C09 | C08 | N34 | 107.8° | 109.5° |
| C08 | C09 | C10 | 109.4° | 109.5° |
| C09 | C08 | H081 | 109.9° | 109.4° |
| C09 | C08 | H082 | 109.9° | 109.4° |
| C08 | C09 | H091 | 108.0° | 109.4° |
| C08 | N34 | S49 | 113.8° | 120.0° |
| N34 | C08 | H081 | 109.9° | 109.5° |
| N34 | C08 | H082 | 109.9° | 109.5° |
| C25 | C26 | H263 | 109.5° | 109.4° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.4° |
| C26 | C25 | H251 | 109.5° | 109.4° |
| C03 | C04 | S49 | 118.5° | 120.0° |
| C04 | C03 | H031 | 119.9° | 120.0° |
| C04 | S49 | N34 | 106.1° | 107.2° |
| C04 | S49 | O37 | 105.8° | 106.4° |
| C04 | S49 | O38 | 112.1° | 106.4° |
| C09 | C10 | C18 | 111.3° | 109.5° |
| C09 | C10 | N35 | 109.4° | 109.5° |
| C09 | C10 | H101 | 108.9° | 109.5° |
| C10 | C09 | H091 | 108.4° | 109.5° |
| N34 | S49 | O37 | 112.7° | 106.4° |
| N34 | S49 | O38 | 103.6° | 106.4° |
| O37 | S49 | O38 | 116.3° | 123.1° |
| C18 | C10 | N35 | 108.3° | 109.5° |
| C10 | C18 | C19 | 105.1° | 109.5° |
| C18 | C10 | H101 | 108.8° | 109.5° |
| C10 | C18 | H181 | 110.6° | 109.5° |
| C10 | C18 | H182 | 110.6° | 109.5° |
| C10 | N35 | C11 | 124.5° | 120.0° |
| N35 | C10 | H101 | 110.1° | 109.5° |
| C10 | N35 | H351 | 117.8° | 119.9° |
| C18 | C19 | C24 | 119.7° | 119.9° |
| C18 | C19 | C20 | 121.3° | 119.9° |
| C19 | C18 | H181 | 110.5° | 109.4° |
| C19 | C18 | H182 | 110.6° | 109.5° |
| N35 | C11 | O41 | 110.8° | 120.0° |
| N35 | C11 | O40 | 126.5° | 120.0° |
| C11 | N35 | H351 | 117.7° | 120.1° |
| C24 | C19 | C20 | 119.1° | 120.1° |
| C19 | C24 | C23 | 117.4° | 120.1° |
| C19 | C24 | H241 | 121.3° | 120.0° |
| C19 | C20 | C21 | 121.4° | 120.0° |
| C19 | C20 | H201 | 119.3° | 120.0° |
| O41 | C11 | O40 | 122.7° | 120.0° |
| C11 | O41 | C12 | 120.3° | 117.0° |
| O41 | C12 | C13 | 110.3° | 111.0° |
| O41 | C12 | C14 | 107.7° | 111.1° |
| O41 | C12 | H121 | 110.9° | 110.9° |
| C24 | C23 | C22 | 125.7° | 119.9° |
| C23 | C24 | H241 | 121.3° | 120.0° |
| C24 | C23 | H231 | 117.1° | 120.1° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C21 | C20 | H201 | 119.3° | 120.0° |
| C20 | C21 | H211 | 120.1° | 120.0° |
| O42 | C13 | C12 | 105.0° | 105.0° |
| C13 | O42 | C15 | 106.3° | 110.0° |
| O42 | C13 | H132 | 110.6° | 110.3° |
| O42 | C13 | H131 | 110.6° | 110.3° |
| C13 | C12 | C14 | 103.7° | 101.5° |
| C12 | C13 | H132 | 110.5° | 110.4° |
| C12 | C13 | H131 | 110.6° | 110.4° |
| C13 | C12 | H121 | 114.2° | 111.0° |
| O42 | C15 | O43 | 112.9° | 109.2° |
| O42 | C15 | C14 | 107.9° | 107.5° |
| O42 | C15 | H151 | 113.6° | 111.3° |
| C12 | C14 | C15 | 104.3° | 102.8° |
| C12 | C14 | C16 | 114.1° | 109.1° |
| C14 | C12 | H121 | 109.7° | 110.9° |
| C12 | C14 | H141 | 109.2° | 113.1° |
| O43 | C17 | C16 | 104.6° | 104.8° |
| C17 | O43 | C15 | 113.4° | 110.1° |
| O43 | C17 | H172 | 110.7° | 110.3° |
| O43 | C17 | H171 | 110.7° | 110.3° |
| C17 | C16 | C14 | 109.4° | 101.1° |
| C16 | C17 | H172 | 110.7° | 109.5° |
| C16 | C17 | H171 | 110.7° | 111.4° |
| C17 | C16 | H161 | 109.5° | 111.1° |
| C17 | C16 | H162 | 109.5° | 111.2° |
| O43 | C15 | C14 | 103.1° | 107.2° |
| O43 | C15 | H151 | 109.1° | 110.7° |
| C23 | C22 | C21 | 116.6° | 119.9° |
| C23 | C22 | O44 | 118.1° | 120.0° |
| C22 | C23 | H231 | 117.2° | 120.0° |
| C15 | C14 | C16 | 107.2° | 102.2° |
| C14 | C15 | H151 | 109.7° | 110.7° |
| C15 | C14 | H141 | 109.7° | 114.0° |
| C16 | C14 | H141 | 111.9° | 114.4° |
| C14 | C16 | H161 | 109.5° | 111.1° |
| C14 | C16 | H162 | 109.5° | 111.1° |
| C21 | C22 | O44 | 125.2° | 120.1° |
| C22 | C21 | H211 | 120.1° | 120.0° |
| C22 | O44 | C28 | 110.2° | 117.0° |
| O44 | C28 | P48 | 111.6° | 109.4° |
| O44 | C28 | H282 | 108.9° | 109.5° |
| O44 | C28 | H281 | 108.9° | 109.5° |
| C28 | P48 | O47 | 111.1° | 109.5° |
| C28 | P48 | O45 | 105.4° | 109.5° |
| C28 | P48 | O46 | 105.2° | 109.5° |
| P48 | C28 | H282 | 108.9° | 109.4° |
| P48 | C28 | H281 | 108.9° | 109.4° |
| C31 | C29 | O45 | 106.6° | 109.4° |
| C31 | C29 | H291 | 110.2° | 109.5° |
| C31 | C29 | H292 | 110.2° | 109.5° |
| C29 | C31 | H313 | 109.5° | 109.5° |
| C29 | C31 | H311 | 109.5° | 109.5° |
| C29 | C31 | H312 | 109.5° | 109.5° |
| C29 | O45 | P48 | 119.3° | 123.0° |
| O45 | C29 | H291 | 110.2° | 109.5° |
| O45 | C29 | H292 | 110.2° | 109.4° |
| O47 | P48 | O45 | 112.4° | 109.5° |
| O47 | P48 | O46 | 108.2° | 109.5° |
| O45 | P48 | O46 | 114.3° | 109.5° |
| P48 | O46 | C30 | 115.6° | 123.0° |
| O46 | C30 | C32 | 107.6° | 109.5° |
| O46 | C30 | H301 | 109.9° | 109.5° |
| O46 | C30 | H302 | 109.9° | 109.5° |
| C32 | C30 | H301 | 109.9° | 109.5° |
| C32 | C30 | H302 | 109.9° | 109.5° |
| C30 | C32 | H321 | 109.5° | 109.5° |
| C30 | C32 | H322 | 109.5° | 109.5° |
| C30 | C32 | H323 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.5° | 110.4° |
| H172 | C17 | H171 | 109.5° | 110.3° |
| H263 | C26 | H261 | 109.4° | 109.5° |
| H263 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H282 | C28 | H281 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 111.0° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H271 | C27 | H272 | 109.4° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.4° |
| H291 | C29 | H292 | 109.5° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H313 | C31 | H311 | 109.4° | 109.5° |
| H313 | C31 | H312 | 109.5° | 109.4° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.4° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N36 | C33 | S50 | H331 | 180.0° | 179.9° |
| C33 | N36 | C01 | C06 | 176.1° | 180.0° |
| C33 | N36 | C01 | C02 | 0.6° | 0.3° |
| N36 | C33 | S50 | C02 | 0.2° | 0.0° |
| C01 | N36 | C33 | S50 | 0.5° | 0.2° |
| N36 | C01 | C06 | C02 | 174.9° | 179.7° |
| N36 | C01 | C02 | S50 | 0.4° | 0.3° |
| N36 | C01 | C06 | C05 | 179.3° | 179.7° |
| N36 | C01 | C02 | C03 | 179.0° | 179.7° |
| N36 | C01 | C06 | H061 | 0.7° | 0.3° |
| C01 | N36 | C33 | H331 | 179.5° | 179.9° |
| C33 | S50 | C02 | C01 | 0.1° | 0.1° |
| C33 | S50 | C02 | C03 | 178.5° | 179.9° |
| C06 | C01 | C02 | S50 | 176.4° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 5.1° | 0.0° |
| C01 | C06 | C05 | C04 | 4.2° | 0.0° |
| C01 | C06 | C05 | H051 | 175.8° | 180.0° |
| C01 | C02 | S50 | C03 | 178.3° | 180.0° |
| C02 | C01 | C06 | C05 | 5.8° | 0.1° |
| C01 | C02 | C03 | C04 | 3.1° | 0.0° |
| C01 | C02 | C03 | H031 | 176.9° | 179.9° |
| C02 | C01 | C06 | H061 | 174.2° | 180.0° |
| S50 | C02 | C03 | C04 | 178.6° | 180.0° |
| S50 | C02 | C03 | H031 | 1.3° | 0.1° |
| C02 | S50 | C33 | H331 | 179.8° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 2.5° | 0.0° |
| C06 | C05 | C04 | S49 | 179.6° | 180.0° |
| C27 | C25 | C07 | C26 | 121.1° | 120.0° |
| C27 | C25 | C07 | H251 | 118.2° | 120.0° |
| C27 | C25 | C07 | N34 | 173.2° | 174.0° |
| C27 | C25 | C26 | H251 | 120.3° | 120.0° |
| C27 | C25 | C26 | H263 | 180.0° | 172.1° |
| C27 | C25 | C26 | H261 | 60.0° | 52.1° |
| C27 | C25 | C26 | H262 | 60.0° | 67.9° |
| C27 | C25 | C07 | H071 | 53.2° | 66.1° |
| C27 | C25 | C07 | H072 | 66.7° | 53.9° |
| C25 | C27 | H271 | H272 | 120.0° | 120.1° |
| C25 | C27 | H271 | H273 | 120.0° | 120.0° |
| C25 | C27 | H272 | H273 | 120.0° | 120.0° |
| C02 | C03 | C04 | C05 | 1.9° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | S49 | 179.8° | 180.0° |
| C05 | C04 | C03 | S49 | 177.9° | 180.0° |
| C05 | C04 | S49 | N34 | 89.8° | 90.0° |
| C05 | C04 | S49 | O37 | 30.1° | 23.6° |
| C05 | C04 | S49 | O38 | 157.7° | 156.4° |
| C05 | C04 | C03 | H031 | 178.1° | 180.0° |
| C04 | C05 | C06 | H061 | 175.8° | 180.0° |
| O39 | C09 | C08 | C10 | 119.7° | 120.0° |
| O39 | C09 | C08 | H091 | 122.4° | 120.0° |
| O39 | C09 | C08 | N34 | 170.1° | 65.0° |
| O39 | C09 | C10 | H091 | 120.5° | 120.1° |
| O39 | C09 | C10 | C18 | 52.4° | 60.0° |
| O39 | C09 | C10 | N35 | 67.2° | 180.0° |
| O39 | C09 | C10 | H101 | 172.4° | 60.0° |
| O39 | C09 | C08 | H081 | 70.2° | 175.0° |
| O39 | C09 | C08 | H082 | 50.3° | 55.0° |
| C25 | C07 | N34 | H071 | 120.0° | 120.0° |
| C25 | C07 | N34 | H072 | 120.0° | 120.1° |
| C25 | C07 | N34 | C08 | 85.4° | 86.4° |
| C07 | C25 | C26 | H251 | 120.3° | 120.0° |
| C25 | C07 | N34 | S49 | 136.9° | 93.6° |
| C07 | C25 | C26 | H263 | 60.5° | 67.9° |
| C07 | C25 | C26 | H261 | 59.4° | 172.1° |
| C07 | C25 | C26 | H262 | 179.4° | 52.1° |
| C25 | C07 | H071 | H072 | 119.9° | 120.1° |
| C07 | C25 | C27 | H271 | 180.0° | 60.0° |
| C07 | C25 | C27 | H272 | 60.0° | 180.0° |
| C07 | C25 | C27 | H273 | 60.0° | 60.0° |
| C07 | N34 | C08 | C09 | 106.3° | 84.0° |
| C07 | N34 | C08 | S49 | 138.4° | 180.0° |
| N34 | C07 | C25 | C26 | 65.6° | 66.0° |
| C07 | N34 | S49 | C04 | 55.2° | 90.0° |
| C07 | N34 | S49 | O37 | 170.4° | 23.6° |
| C07 | N34 | S49 | O38 | 63.0° | 156.5° |
| N34 | C07 | H071 | H072 | 120.0° | 119.9° |
| C07 | N34 | C08 | H081 | 134.0° | 36.0° |
| C07 | N34 | C08 | H082 | 13.5° | 156.0° |
| N34 | C07 | C25 | H251 | 55.0° | 53.9° |
| C09 | C08 | N34 | H081 | 119.8° | 120.0° |
| C09 | C08 | N34 | H082 | 119.7° | 120.0° |
| C08 | C09 | C10 | H091 | 117.6° | 119.9° |
| C09 | C08 | N34 | S49 | 115.3° | 96.0° |
| C08 | C09 | C10 | C18 | 69.5° | 180.0° |
| C08 | C09 | C10 | N35 | 170.9° | 60.0° |
| C08 | C09 | C10 | H101 | 50.4° | 60.0° |
| C09 | C08 | H081 | H082 | 120.8° | 120.0° |
| C08 | C09 | O39 | H391 | 180.0° | 60.0° |
| C08 | N34 | S49 | C04 | 83.8° | 90.0° |
| N34 | C08 | C09 | C10 | 70.2° | 175.0° |
| C08 | N34 | S49 | O37 | 31.5° | 156.5° |
| C08 | N34 | S49 | O38 | 158.1° | 23.5° |
| C08 | N34 | C07 | H071 | 34.7° | 33.6° |
| C08 | N34 | C07 | H072 | 154.6° | 153.5° |
| N34 | C08 | H081 | H082 | 120.7° | 120.0° |
| N34 | C08 | C09 | H091 | 47.6° | 55.0° |
| C25 | C26 | H263 | H261 | 120.0° | 120.0° |
| C25 | C26 | H263 | H262 | 120.0° | 119.9° |
| C25 | C26 | H261 | H262 | 120.0° | 119.9° |
| C26 | C25 | C07 | H071 | 174.4° | 53.9° |
| C26 | C25 | C07 | H072 | 54.4° | 173.9° |
| C26 | C25 | C27 | H271 | 58.7° | 60.1° |
| C26 | C25 | C27 | H272 | 61.3° | 60.0° |
| C26 | C25 | C27 | H273 | 178.7° | 180.0° |
| C03 | C04 | S49 | N34 | 88.1° | 90.0° |
| C03 | C04 | S49 | O37 | 151.9° | 156.5° |
| C03 | C04 | S49 | O38 | 24.3° | 23.6° |
| C03 | C04 | C05 | H051 | 177.5° | 180.0° |
| C04 | S49 | N34 | O37 | 115.3° | 113.5° |
| C04 | S49 | N34 | O38 | 118.2° | 113.5° |
| C04 | S49 | O37 | O38 | 125.1° | 122.9° |
| S49 | C04 | C03 | H031 | 0.2° | 0.1° |
| S49 | C04 | C05 | H051 | 0.4° | 0.0° |
| C09 | C10 | C18 | N35 | 120.3° | 120.0° |
| C09 | C10 | C18 | H101 | 120.0° | 120.0° |
| C09 | C10 | N35 | H101 | 119.7° | 120.0° |
| C09 | C10 | C18 | C19 | 174.2° | 175.0° |
| C09 | C10 | N35 | C11 | 105.6° | 60.0° |
| C10 | C09 | C08 | H081 | 49.5° | 55.0° |
| C10 | C09 | C08 | H082 | 170.1° | 65.0° |
| C09 | C10 | C18 | H181 | 54.8° | 65.0° |
| C09 | C10 | C18 | H182 | 66.5° | 55.0° |
| C09 | C10 | N35 | H351 | 74.4° | 120.0° |
| C10 | C09 | O39 | H391 | 59.5° | 60.0° |
| N34 | S49 | O37 | O38 | 119.5° | 123.0° |
| S49 | N34 | C07 | H071 | 103.1° | 146.5° |
| S49 | N34 | C07 | H072 | 16.9° | 26.5° |
| S49 | N34 | C08 | H081 | 4.5° | 144.0° |
| S49 | N34 | C08 | H082 | 124.9° | 23.9° |
| C18 | C10 | N35 | H101 | 118.8° | 120.0° |
| C10 | C18 | C19 | H181 | 119.3° | 120.0° |
| C10 | C18 | C19 | H182 | 119.3° | 120.0° |
| C18 | C10 | N35 | C11 | 133.0° | 60.0° |
| C10 | C18 | C19 | C24 | 106.6° | 90.0° |
| C10 | C18 | C19 | C20 | 71.9° | 89.9° |
| C18 | C10 | C09 | H091 | 172.9° | 60.0° |
| C10 | C18 | H181 | H182 | 122.0° | 120.0° |
| C18 | C10 | N35 | H351 | 47.0° | 120.0° |
| N35 | C10 | C18 | C19 | 53.9° | 65.0° |
| C10 | N35 | C11 | H351 | 180.0° | 179.9° |
| C10 | N35 | C11 | O41 | 170.6° | 180.0° |
| C10 | N35 | C11 | O40 | 9.8° | 0.0° |
| N35 | C10 | C09 | H091 | 53.3° | 60.0° |
| N35 | C10 | C18 | H181 | 65.4° | 54.9° |
| N35 | C10 | C18 | H182 | 173.2° | 175.0° |
| C18 | C19 | C24 | C20 | 178.5° | 179.9° |
| C18 | C19 | C24 | C23 | 179.4° | 179.6° |
| C18 | C19 | C20 | C21 | 178.2° | 180.0° |
| C19 | C18 | C10 | H101 | 65.8° | 55.0° |
| C18 | C19 | C20 | H201 | 1.8° | 0.2° |
| C18 | C19 | C24 | H241 | 0.7° | 0.3° |
| C19 | C18 | H181 | H182 | 122.0° | 120.0° |
| N35 | C11 | O41 | O40 | 179.6° | 180.0° |
| N35 | C11 | O41 | C12 | 168.2° | 180.0° |
| C11 | N35 | C10 | H101 | 14.1° | 180.0° |
| C19 | C24 | C23 | H241 | 180.0° | 179.3° |
| C24 | C19 | C20 | C21 | 0.3° | 0.0° |
| C19 | C24 | C23 | C22 | 1.2° | 0.8° |
| C24 | C19 | C20 | H201 | 179.7° | 179.7° |
| C24 | C19 | C18 | H181 | 12.8° | 30.0° |
| C24 | C19 | C18 | H182 | 134.1° | 150.0° |
| C19 | C24 | C23 | H231 | 178.8° | 180.0° |
| C20 | C19 | C24 | C23 | 0.9° | 0.5° |
| C19 | C20 | C21 | H201 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 1.3° | 0.2° |
| C19 | C20 | C21 | H211 | 178.7° | 179.8° |
| C20 | C19 | C24 | H241 | 179.2° | 179.8° |
| C20 | C19 | C18 | H181 | 168.8° | 150.0° |
| C20 | C19 | C18 | H182 | 47.4° | 30.1° |
| C11 | O41 | C12 | C13 | 143.2° | 91.4° |
| C11 | O41 | C12 | C14 | 104.3° | 156.4° |
| C11 | O41 | C12 | H121 | 15.7° | 32.5° |
| O41 | C11 | N35 | H351 | 9.4° | 0.1° |
| O40 | C11 | O41 | C12 | 11.4° | 0.0° |
| O40 | C11 | N35 | H351 | 170.2° | 180.0° |
| O41 | C12 | C13 | O42 | 80.4° | 154.4° |
| O41 | C12 | C13 | C14 | 115.1° | 118.1° |
| O41 | C12 | C13 | H121 | 125.7° | 123.9° |
| O41 | C12 | C14 | H121 | 120.7° | 123.9° |
| O41 | C12 | C14 | C15 | 89.5° | 149.2° |
| O41 | C12 | C14 | C16 | 27.2° | 41.2° |
| O41 | C12 | C13 | H132 | 38.9° | 86.8° |
| O41 | C12 | C13 | H131 | 160.3° | 35.5° |
| O41 | C12 | C14 | H141 | 153.3° | 87.4° |
| C24 | C23 | C22 | H231 | 180.0° | 179.2° |
| C24 | C23 | C22 | C21 | 0.2° | 0.6° |
| C24 | C23 | C22 | O44 | 179.2° | 179.5° |
| C20 | C21 | C22 | C23 | 1.0° | 0.1° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | O44 | 179.6° | 180.0° |
| O42 | C13 | C12 | H132 | 119.3° | 118.8° |
| O42 | C13 | C12 | H131 | 119.3° | 118.9° |
| O42 | C13 | C12 | C14 | 34.6° | 36.2° |
| C13 | O42 | C15 | O43 | 127.6° | 109.2° |
| C13 | O42 | C15 | C14 | 14.3° | 6.8° |
| O42 | C13 | H132 | H131 | 122.1° | 122.2° |
| C13 | O42 | C15 | H151 | 107.6° | 128.2° |
| O42 | C13 | C12 | H121 | 153.9° | 81.7° |
| C12 | C13 | O42 | C15 | 34.0° | 27.4° |
| C13 | C12 | C14 | H121 | 122.3° | 118.0° |
| C13 | C12 | C14 | C15 | 27.4° | 31.1° |
| C13 | C12 | C14 | C16 | 144.1° | 76.9° |
| C12 | C13 | H132 | H131 | 122.0° | 122.3° |
| C13 | C12 | C14 | H141 | 89.8° | 154.5° |
| O42 | C15 | C14 | C12 | 5.1° | 16.4° |
| O42 | C15 | O43 | C17 | 112.4° | 119.3° |
| O42 | C15 | O43 | C14 | 116.2° | 116.2° |
| O42 | C15 | O43 | H151 | 127.3° | 122.9° |
| O42 | C15 | C14 | H151 | 124.3° | 121.8° |
| O42 | C15 | C14 | C16 | 126.5° | 96.8° |
| C15 | O42 | C13 | H132 | 153.3° | 146.3° |
| C15 | O42 | C13 | H131 | 85.3° | 91.5° |
| O42 | C15 | C14 | H141 | 111.8° | 139.2° |
| C12 | C14 | C16 | C17 | 101.8° | 142.6° |
| C12 | C14 | C15 | O43 | 114.6° | 133.7° |
| C12 | C14 | C15 | C16 | 121.4° | 113.2° |
| C12 | C14 | C15 | H141 | 116.9° | 122.8° |
| C12 | C14 | C16 | H141 | 124.7° | 127.9° |
| C14 | C12 | C13 | H132 | 153.9° | 155.0° |
| C14 | C12 | C13 | H131 | 84.6° | 82.7° |
| C12 | C14 | C15 | H151 | 129.4° | 105.5° |
| C12 | C14 | C16 | H161 | 138.2° | 99.5° |
| C12 | C14 | C16 | H162 | 18.1° | 24.6° |
| O43 | C17 | C16 | H172 | 119.2° | 118.3° |
| O43 | C17 | C16 | H171 | 119.2° | 119.3° |
| C17 | O43 | C15 | C14 | 3.8° | 3.1° |
| O43 | C17 | C16 | C14 | 15.7° | 37.3° |
| C17 | O43 | C15 | H151 | 120.3° | 117.8° |
| O43 | C17 | H172 | H171 | 122.2° | 122.1° |
| O43 | C17 | C16 | H161 | 104.3° | 155.2° |
| O43 | C17 | C16 | H162 | 135.7° | 80.7° |
| C16 | C17 | O43 | C15 | 11.0° | 25.8° |
| C17 | C16 | C14 | C15 | 13.2° | 34.2° |
| C17 | C16 | C14 | H161 | 120.0° | 117.9° |
| C17 | C16 | C14 | H162 | 120.0° | 118.0° |
| C16 | C17 | H172 | H171 | 122.3° | 123.0° |
| C17 | C16 | C14 | H141 | 133.5° | 89.6° |
| C17 | C16 | H161 | H162 | 120.0° | 124.2° |
| O43 | C15 | C14 | H151 | 116.1° | 120.9° |
| O43 | C15 | C14 | C16 | 6.8° | 20.5° |
| C15 | O43 | C17 | H172 | 130.2° | 143.6° |
| C15 | O43 | C17 | H171 | 108.3° | 94.3° |
| O43 | C15 | C14 | H141 | 128.5° | 103.5° |
| C23 | C22 | C21 | O44 | 179.4° | 179.9° |
| C23 | C22 | O44 | C28 | 133.3° | 0.1° |
| C23 | C22 | C21 | H211 | 179.0° | 180.0° |
| C22 | C23 | C24 | H241 | 178.8° | 179.9° |
| C15 | C14 | C16 | H141 | 120.3° | 123.7° |
| C15 | C14 | C12 | H121 | 149.7° | 86.9° |
| C15 | C14 | C16 | H161 | 106.8° | 152.1° |
| C15 | C14 | C16 | H162 | 133.1° | 83.9° |
| C16 | C14 | C15 | H151 | 109.3° | 141.4° |
| C14 | C16 | C17 | H172 | 134.9° | 155.6° |
| C14 | C16 | C17 | H171 | 103.5° | 82.0° |
| C16 | C14 | C12 | H121 | 93.6° | 165.0° |
| C14 | C16 | H161 | H162 | 120.1° | 124.1° |
| C21 | C22 | O44 | C28 | 46.0° | 180.0° |
| C22 | C21 | C20 | H201 | 178.7° | 179.9° |
| C21 | C22 | C23 | H231 | 179.8° | 179.8° |
| C22 | O44 | C28 | P48 | 168.7° | 75.0° |
| O44 | C22 | C21 | H211 | 0.4° | 0.0° |
| C22 | O44 | C28 | H282 | 71.0° | 165.0° |
| C22 | O44 | C28 | H281 | 48.4° | 44.9° |
| O44 | C22 | C23 | H231 | 0.8° | 0.3° |
| O44 | C28 | P48 | H282 | 120.3° | 119.9° |
| O44 | C28 | P48 | H281 | 120.3° | 120.0° |
| O44 | C28 | P48 | O47 | 83.5° | 60.0° |
| O44 | C28 | P48 | O45 | 38.6° | 180.0° |
| O44 | C28 | P48 | O46 | 159.7° | 60.0° |
| O44 | C28 | H282 | H281 | 119.0° | 120.1° |
| C28 | P48 | O45 | C29 | 65.5° | 175.0° |
| C28 | P48 | O47 | O45 | 117.9° | 120.0° |
| C28 | P48 | O47 | O46 | 115.0° | 120.0° |
| C28 | P48 | O45 | O46 | 115.0° | 120.0° |
| C28 | P48 | O46 | C30 | 93.7° | 175.0° |
| P48 | C28 | H282 | H281 | 119.0° | 120.0° |
| C31 | C29 | O45 | H291 | 119.6° | 120.1° |
| C31 | C29 | O45 | H292 | 119.5° | 120.0° |
| C31 | C29 | O45 | P48 | 174.8° | 180.0° |
| C31 | C29 | H291 | H292 | 121.3° | 120.0° |
| C29 | C31 | H313 | H311 | 120.0° | 120.0° |
| C29 | C31 | H313 | H312 | 120.0° | 120.0° |
| C29 | C31 | H311 | H312 | 120.0° | 120.1° |
| C29 | O45 | P48 | O47 | 55.7° | 55.0° |
| C29 | O45 | P48 | O46 | 179.4° | 65.0° |
| O45 | C29 | H291 | H292 | 121.3° | 120.0° |
| O45 | C29 | C31 | H313 | 180.0° | 179.9° |
| O45 | C29 | C31 | H311 | 60.0° | 60.1° |
| O45 | C29 | C31 | H312 | 60.0° | 60.0° |
| O47 | P48 | O45 | O46 | 123.8° | 120.0° |
| O47 | P48 | O46 | C30 | 147.5° | 55.0° |
| O47 | P48 | C28 | H282 | 156.2° | 60.0° |
| O47 | P48 | C28 | H281 | 36.8° | 180.0° |
| O45 | P48 | O46 | C30 | 21.4° | 65.0° |
| O45 | P48 | C28 | H282 | 81.7° | 60.0° |
| O45 | P48 | C28 | H281 | 158.9° | 60.0° |
| P48 | O45 | C29 | H291 | 65.6° | 59.9° |
| P48 | O45 | C29 | H292 | 55.2° | 60.0° |
| P48 | O46 | C30 | C32 | 177.2° | 180.0° |
| O46 | P48 | C28 | H282 | 39.4° | 180.0° |
| O46 | P48 | C28 | H281 | 80.0° | 60.0° |
| P48 | O46 | C30 | H301 | 63.1° | 60.1° |
| P48 | O46 | C30 | H302 | 57.5° | 60.0° |
| O46 | C30 | C32 | H301 | 119.7° | 120.0° |
| O46 | C30 | C32 | H302 | 119.7° | 120.0° |
| O46 | C30 | H301 | H302 | 120.9° | 120.0° |
| O46 | C30 | C32 | H321 | 180.0° | 180.0° |
| O46 | C30 | C32 | H322 | 60.0° | 60.0° |
| O46 | C30 | C32 | H323 | 60.0° | 60.0° |
| C32 | C30 | H301 | H302 | 120.9° | 120.0° |
| C30 | C32 | H321 | H322 | 120.0° | 120.0° |
| C30 | C32 | H321 | H323 | 120.0° | 120.0° |
| C30 | C32 | H322 | H323 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 67.2° | 180.0° |
| H101 | C10 | C18 | H181 | 174.9° | 174.9° |
| H101 | C10 | C18 | H182 | 53.5° | 65.0° |
| H101 | C10 | N35 | H351 | 165.9° | 0.0° |
| H132 | C13 | C12 | H121 | 86.8° | 37.1° |
| H131 | C13 | C12 | H121 | 34.6° | 159.4° |
| H151 | C15 | C14 | H141 | 12.5° | 17.4° |
| H172 | C17 | C16 | H161 | 15.0° | 86.5° |
| H172 | C17 | C16 | H162 | 105.1° | 37.6° |
| H171 | C17 | C16 | H161 | 136.5° | 35.9° |
| H171 | C17 | C16 | H162 | 16.4° | 160.0° |
| H201 | C20 | C21 | H211 | 1.3° | 0.0° |
| H241 | C24 | C23 | H231 | 1.2° | 0.7° |
| H263 | C26 | H261 | H262 | 120.0° | 120.1° |
| H263 | C26 | C25 | H251 | 59.7° | 52.1° |
| H261 | C26 | C25 | H251 | 179.7° | 67.9° |
| H262 | C26 | C25 | H251 | 60.3° | 172.1° |
| H051 | C05 | C06 | H061 | 4.2° | 0.0° |
| H071 | C07 | C25 | H251 | 65.0° | 173.9° |
| H072 | C07 | C25 | H251 | 175.0° | 66.1° |
| H081 | C08 | C09 | H091 | 167.4° | 65.0° |
| H082 | C08 | C09 | H091 | 72.1° | 175.0° |
| H091 | C09 | O39 | H391 | 59.3° | 180.0° |
| H121 | C12 | C14 | H141 | 32.5° | 36.5° |
| H141 | C14 | C16 | H161 | 13.5° | 28.3° |
| H141 | C14 | C16 | H162 | 106.6° | 152.4° |
| H251 | C25 | C27 | H271 | 61.9° | 180.0° |
| H251 | C25 | C27 | H272 | 178.2° | 59.9° |
| H251 | C25 | C27 | H273 | 58.2° | 60.0° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| H291 | C29 | C31 | H313 | 60.4° | 60.0° |
| H291 | C29 | C31 | H311 | 59.5° | 60.0° |
| H291 | C29 | C31 | H312 | 179.5° | 179.9° |
| H292 | C29 | C31 | H313 | 60.4° | 60.0° |
| H292 | C29 | C31 | H311 | 179.6° | 180.0° |
| H292 | C29 | C31 | H312 | 59.6° | 59.9° |
| H301 | C30 | C32 | H321 | 60.3° | 60.0° |
| H301 | C30 | C32 | H322 | 179.7° | 60.0° |
| H301 | C30 | C32 | H323 | 59.7° | 180.0° |
| H302 | C30 | C32 | H321 | 60.3° | 60.0° |
| H302 | C30 | C32 | H322 | 59.7° | 180.0° |
| H302 | C30 | C32 | H323 | 179.7° | 60.0° |
| H313 | C31 | H311 | H312 | 120.0° | 119.9° |
| H321 | C32 | H322 | H323 | 120.0° | 120.0° |
